Entering Link 1 = C:\G09W\l1.exe PID= 172. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 05-Nov-2011 ****************************************** %mem=250MB %chk=D:\3rdyearlab\react_gauche1.chk -------------------------------- # 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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.30043 4.41301 -0.42993 C -1.05265 4.39776 -0.8781 H -2.59409 3.95513 0.52417 H -3.12401 4.88454 -0.98271 H -0.75899 4.85565 -1.83219 C 0.10217 3.73657 -0.10298 H 0.18778 2.7112 -0.39657 H 1.01666 4.24753 -0.32097 C -0.18241 3.81573 1.40842 H 0.62007 3.35652 1.94699 H -0.26824 4.84109 1.70197 C -1.49844 3.08006 1.7222 C -2.22438 2.48038 0.78869 H -1.78698 3.09237 2.78181 H -3.16293 1.95575 1.01246 H -1.93584 2.46807 -0.27092 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(3,13) 1.5432 estimate D2E/DX2 ! ! R7 R(6,7) 1.07 estimate D2E/DX2 ! ! R8 R(6,8) 1.07 estimate D2E/DX2 ! ! R9 R(6,9) 1.54 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,11) 1.07 estimate D2E/DX2 ! ! R12 R(9,12) 1.54 estimate D2E/DX2 ! ! R13 R(12,13) 1.3259 estimate D2E/DX2 ! ! R14 R(12,14) 1.0983 estimate D2E/DX2 ! ! R15 R(13,15) 1.0983 estimate D2E/DX2 ! ! R16 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) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4713 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) 89.92 estimate D2E/DX2 ! ! D6 D(1,2,6,8) -150.08 estimate D2E/DX2 ! ! D7 D(1,2,6,9) -30.08 estimate D2E/DX2 ! ! D8 D(5,2,6,7) -90.0796 estimate D2E/DX2 ! ! D9 D(5,2,6,8) 29.9204 estimate D2E/DX2 ! ! D10 D(5,2,6,9) 149.9204 estimate D2E/DX2 ! ! D11 D(2,6,9,10) -179.9876 estimate D2E/DX2 ! ! D12 D(2,6,9,11) -59.9876 estimate D2E/DX2 ! ! D13 D(2,6,9,12) 60.0124 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 60.0124 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -179.9876 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -59.9876 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -59.9876 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 60.0124 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -179.9876 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 0.49 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -179.5087 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -119.51 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 60.4913 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 120.49 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -59.5087 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= 79 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.300434 4.413006 -0.429928 2 6 0 -1.052651 4.397759 -0.878101 3 1 0 -2.594093 3.955133 0.524171 4 1 0 -3.124006 4.884538 -0.982712 5 1 0 -0.758988 4.855649 -1.832192 6 6 0 0.102171 3.736566 -0.102983 7 1 0 0.187784 2.711200 -0.396572 8 1 0 1.016665 4.247529 -0.320970 9 6 0 -0.182412 3.815729 1.408422 10 1 0 0.620069 3.356521 1.946988 11 1 0 -0.268240 4.841088 1.701971 12 6 0 -1.498439 3.080056 1.722204 13 6 0 -2.224380 2.480383 0.788687 14 1 0 -1.786978 3.092367 2.781815 15 1 0 -3.162928 1.955747 1.012460 16 1 0 -1.935839 2.468069 -0.270924 --------------------------------------------------------------------- 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 3.014712 2.148263 3.183392 4.004361 2.748825 8 H 3.323011 2.148263 3.719857 4.241325 2.409678 9 C 2.867453 2.514809 2.572458 3.938635 3.451877 10 H 3.910911 3.444314 3.565611 4.993602 4.293178 11 H 2.976250 2.732877 2.753493 3.919797 3.568102 12 C 2.655489 2.949009 1.844315 3.635270 4.041441 13 C 2.286009 2.797760 1.543225 3.118836 3.828611 14 H 3.510416 3.954525 2.548088 4.378490 5.045293 15 H 2.976996 3.740443 2.135309 3.544015 4.720212 16 H 1.985193 2.207349 1.810203 2.785265 3.085947 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 2.468924 2.468768 1.070000 0.000000 11 H 2.148263 3.024611 2.468923 1.070000 1.747303 12 C 2.514809 2.732877 3.444314 1.540000 2.148263 13 C 2.790325 2.697527 3.854674 2.517311 3.193770 14 H 3.507982 3.761266 4.338443 2.232508 2.561364 15 H 3.882834 3.712594 4.949676 3.535505 4.140842 16 H 2.406403 2.141185 3.447645 2.776850 3.498734 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 C 3.198985 1.325916 0.000000 14 H 2.555515 1.098263 2.130353 0.000000 15 H 4.144857 2.130336 1.098267 2.513117 0.000000 16 H 3.507766 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 0.888100 -1.228662 -0.484676 2 6 0 1.493678 -0.159830 0.014248 3 1 0 -0.200757 -1.286901 -0.615774 4 1 0 1.434715 -2.127417 -0.800325 5 1 0 2.582537 -0.101583 0.145329 6 6 0 0.727206 1.100415 0.456860 7 1 0 0.457052 1.009726 1.488215 8 1 0 1.349506 1.960872 0.325496 9 6 0 -0.546092 1.252767 -0.395841 10 1 0 -1.078529 2.128510 -0.088458 11 1 0 -0.275949 1.343238 -1.427218 12 6 0 -1.441883 0.014493 -0.206534 13 6 0 -1.114238 -0.991618 0.592492 14 1 0 -2.374063 0.032261 -0.786971 15 1 0 -1.753071 -1.874714 0.727484 16 1 0 -0.182060 -1.009384 1.172932 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7875686 3.9824101 2.6231971 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 235.3468334357 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.579261470 A.U. after 13 cycles Convg = 0.6369D-08 -V/T = 2.0002 ********************************************************************** 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 -- -11.16778 -11.16622 -11.16590 -11.16327 -11.16226 Alpha occ. eigenvalues -- -11.13634 -1.12420 -1.02234 -0.99334 -0.86818 Alpha occ. eigenvalues -- -0.77717 -0.71112 -0.67285 -0.64119 -0.60030 Alpha occ. eigenvalues -- -0.59040 -0.54889 -0.53184 -0.50607 -0.47084 Alpha occ. eigenvalues -- -0.45295 -0.35306 -0.30298 Alpha virt. eigenvalues -- 0.15381 0.22633 0.27141 0.30414 0.31110 Alpha virt. eigenvalues -- 0.33255 0.35240 0.35446 0.37421 0.38344 Alpha virt. eigenvalues -- 0.39178 0.39881 0.41981 0.50063 0.51480 Alpha virt. eigenvalues -- 0.58959 0.64067 0.87171 0.93238 0.95277 Alpha virt. eigenvalues -- 0.96406 1.02227 1.02601 1.04115 1.06703 Alpha virt. eigenvalues -- 1.08709 1.09905 1.12644 1.15067 1.16855 Alpha virt. eigenvalues -- 1.19996 1.26942 1.30041 1.32737 1.34247 Alpha virt. eigenvalues -- 1.35409 1.38700 1.39807 1.42333 1.44153 Alpha virt. eigenvalues -- 1.46008 1.49622 1.59337 1.65284 1.68667 Alpha virt. eigenvalues -- 1.82795 1.96435 2.02890 2.11749 2.36210 Alpha virt. eigenvalues -- 2.66537 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.555822 0.520938 0.439108 0.382333 -0.035985 -0.084296 2 C 0.520938 5.327081 -0.058787 -0.043042 0.405315 0.277387 3 H 0.439108 -0.058787 0.476481 -0.022216 0.001729 -0.000460 4 H 0.382333 -0.043042 -0.022216 0.481794 -0.002903 0.002625 5 H -0.035985 0.405315 0.001729 -0.002903 0.451908 -0.038378 6 C -0.084296 0.277387 -0.000460 0.002625 -0.038378 5.476365 7 H 0.000133 -0.048990 0.000810 -0.000076 0.001122 0.378982 8 H 0.002694 -0.040235 -0.000105 -0.000046 -0.002140 0.394552 9 C 0.001435 -0.097305 -0.001122 -0.000141 0.002510 0.255941 10 H -0.000482 0.004294 0.000077 0.000004 -0.000040 -0.041306 11 H 0.005511 -0.002267 0.001100 -0.000092 0.000084 -0.045115 12 C -0.105434 0.020049 -0.062285 0.001674 -0.000233 -0.085300 13 C -0.191993 -0.020057 -0.071943 0.005631 -0.000015 -0.012339 14 H 0.000478 -0.000108 0.000025 0.000000 0.000001 0.002437 15 H 0.002807 0.000457 0.001417 -0.000167 -0.000001 0.000016 16 H -0.030733 -0.012166 -0.023520 0.001886 -0.000011 -0.001662 7 8 9 10 11 12 1 C 0.000133 0.002694 0.001435 -0.000482 0.005511 -0.105434 2 C -0.048990 -0.040235 -0.097305 0.004294 -0.002267 0.020049 3 H 0.000810 -0.000105 -0.001122 0.000077 0.001100 -0.062285 4 H -0.000076 -0.000046 -0.000141 0.000004 -0.000092 0.001674 5 H 0.001122 -0.002140 0.002510 -0.000040 0.000084 -0.000233 6 C 0.378982 0.394552 0.255941 -0.041306 -0.045115 -0.085300 7 H 0.501614 -0.022668 -0.045324 -0.000753 0.003424 -0.002802 8 H -0.022668 0.482617 -0.038694 -0.002530 -0.001182 0.003583 9 C -0.045324 -0.038694 5.430160 0.388181 0.381653 0.276481 10 H -0.000753 -0.002530 0.388181 0.495667 -0.024036 -0.045429 11 H 0.003424 -0.001182 0.381653 -0.024036 0.499261 -0.049254 12 C -0.002802 0.003583 0.276481 -0.045429 -0.049254 5.420953 13 C 0.003520 -0.000062 -0.087210 0.002299 0.000865 0.550311 14 H 0.000015 -0.000031 -0.035830 -0.000714 -0.000108 0.404705 15 H -0.000038 0.000001 0.002492 -0.000061 -0.000040 -0.045034 16 H 0.000520 0.000137 -0.001787 0.000014 0.000143 -0.048492 13 14 15 16 1 C -0.191993 0.000478 0.002807 -0.030733 2 C -0.020057 -0.000108 0.000457 -0.012166 3 H -0.071943 0.000025 0.001417 -0.023520 4 H 0.005631 0.000000 -0.000167 0.001886 5 H -0.000015 0.000001 -0.000001 -0.000011 6 C -0.012339 0.002437 0.000016 -0.001662 7 H 0.003520 0.000015 -0.000038 0.000520 8 H -0.000062 -0.000031 0.000001 0.000137 9 C -0.087210 -0.035830 0.002492 -0.001787 10 H 0.002299 -0.000714 -0.000061 0.000014 11 H 0.000865 -0.000108 -0.000040 0.000143 12 C 0.550311 0.404705 -0.045034 -0.048492 13 C 5.578626 -0.038420 0.386257 0.418270 14 H -0.038420 0.448538 -0.002234 0.001547 15 H 0.386257 -0.002234 0.447069 -0.019790 16 H 0.418270 0.001547 -0.019790 0.438117 Mulliken atomic charges: 1 1 C -0.462337 2 C -0.232565 3 H 0.319690 4 H 0.192735 5 H 0.217035 6 C -0.479448 7 H 0.230511 8 H 0.224110 9 C -0.431440 10 H 0.224815 11 H 0.230051 12 C -0.233493 13 C -0.523739 14 H 0.219699 15 H 0.226850 16 H 0.277526 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.050088 2 C -0.015529 6 C -0.024827 9 C 0.023426 12 C -0.013794 13 C -0.019364 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 556.2361 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1929 Y= 0.0802 Z= 0.1215 Tot= 0.2417 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.1841 YY= -37.1116 ZZ= -40.7157 XY= 1.4501 XZ= 1.9919 YZ= -0.4676 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1803 YY= 1.8922 ZZ= -1.7119 XY= 1.4501 XZ= 1.9919 YZ= -0.4676 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.7740 YYY= -0.6176 ZZZ= 1.0373 XYY= -1.8841 XXY= -0.0694 XXZ= -2.3039 XZZ= -1.0425 YZZ= 0.9366 YYZ= 0.1799 XYZ= 1.4102 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -344.3345 YYYY= -290.6263 ZZZZ= -107.5246 XXXY= 5.5299 XXXZ= 11.6565 YYYX= 4.3382 YYYZ= 0.7927 ZZZX= 4.9360 ZZZY= -2.2812 XXYY= -103.6396 XXZZ= -82.7035 YYZZ= -68.4785 XXYZ= -0.4588 YYXZ= -4.0332 ZZXY= 0.7125 N-N= 2.353468334357D+02 E-N=-1.009125828967D+03 KE= 2.315326443771D+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 -0.031548159 0.066500918 -0.030455101 2 6 0.007714991 0.009626129 -0.007954740 3 1 -0.008096105 0.067170727 -0.052878104 4 1 0.016059285 -0.002130434 -0.001023713 5 1 -0.009767546 -0.006976626 0.012320148 6 6 -0.020917351 0.019952945 0.004385654 7 1 0.004595391 -0.011071001 -0.003664036 8 1 0.008722742 0.002871684 -0.004421438 9 6 -0.019807257 -0.018499784 -0.012062658 10 1 0.007108590 -0.003370211 0.009832977 11 1 0.000218983 0.010278840 0.003121650 12 6 0.022928963 -0.034985522 0.032613207 13 6 0.015903356 -0.085484010 0.034432128 14 1 -0.001077200 -0.002491604 -0.017418053 15 1 0.013617853 0.009187244 0.000623656 16 1 -0.005656537 -0.020579294 0.032548423 ------------------------------------------------------------------- Cartesian Forces: Max 0.085484010 RMS 0.025173881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.172865340 RMS 0.042095110 Search for a local minimum. Step number 1 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.01252 0.01477 0.02411 Eigenvalues --- 0.03069 0.03069 0.03069 0.03714 0.04356 Eigenvalues --- 0.05344 0.05410 0.06862 0.08669 0.08674 Eigenvalues --- 0.10818 0.12376 0.14831 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.17282 0.21983 Eigenvalues --- 0.21988 0.22000 0.28209 0.28519 0.28519 Eigenvalues --- 0.33679 0.33875 0.33875 0.33875 0.33875 Eigenvalues --- 0.33875 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.60334 0.60481 RFO step: Lambda=-2.77972676D-01 EMin= 2.36824115D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.436 Iteration 1 RMS(Cart)= 0.14604730 RMS(Int)= 0.01875180 Iteration 2 RMS(Cart)= 0.07866914 RMS(Int)= 0.01061187 Iteration 3 RMS(Cart)= 0.01070861 RMS(Int)= 0.00953270 Iteration 4 RMS(Cart)= 0.00053400 RMS(Int)= 0.00953213 Iteration 5 RMS(Cart)= 0.00005458 RMS(Int)= 0.00953212 Iteration 6 RMS(Cart)= 0.00000581 RMS(Int)= 0.00953212 Iteration 7 RMS(Cart)= 0.00000063 RMS(Int)= 0.00953212 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50562 -0.03010 0.00000 -0.01422 -0.01432 2.49130 R2 2.07542 -0.00331 0.00000 -0.00487 0.00721 2.08263 R3 2.07542 -0.01244 0.00000 -0.00880 -0.00880 2.06662 R4 2.07542 -0.01622 0.00000 -0.01147 -0.01147 2.06395 R5 2.91018 0.02129 0.00000 0.02037 0.00889 2.91907 R6 2.91627 0.14168 0.00000 0.15379 0.16837 3.08465 R7 2.02201 0.01198 0.00000 0.00804 0.00804 2.03004 R8 2.02201 0.00973 0.00000 0.00652 0.00652 2.02853 R9 2.91018 0.05789 0.00000 0.04527 0.03772 2.94790 R10 2.02201 0.01173 0.00000 0.00787 0.00787 2.02987 R11 2.02201 0.01069 0.00000 0.00717 0.00717 2.02918 R12 2.91018 0.00136 0.00000 0.00270 -0.00318 2.90699 R13 2.50562 -0.04240 0.00000 -0.02029 -0.01910 2.48652 R14 2.07542 -0.01655 0.00000 -0.01170 -0.01170 2.06371 R15 2.07542 -0.01590 0.00000 -0.01124 -0.01124 2.06418 R16 2.07542 -0.03266 0.00000 -0.02310 -0.02310 2.05232 A1 2.14180 -0.04704 0.00000 -0.04152 -0.05213 2.08967 A2 2.14183 0.01272 0.00000 0.01000 0.01399 2.15582 A3 1.99956 0.03432 0.00000 0.03152 0.03552 2.03507 A4 2.14180 -0.02060 0.00000 -0.02479 -0.00882 2.13297 A5 2.14183 0.03007 0.00000 0.03850 0.00631 2.14815 A6 1.99956 -0.00948 0.00000 -0.01371 0.00237 2.00193 A7 1.91063 -0.04099 0.00000 -0.02889 -0.02888 1.88175 A8 1.91063 -0.03249 0.00000 -0.03807 -0.01881 1.89182 A9 1.91063 0.12370 0.00000 0.11878 0.08525 1.99588 A10 1.91063 0.01447 0.00000 0.00646 0.00147 1.91210 A11 1.91063 -0.00091 0.00000 0.00475 0.01557 1.92620 A12 1.91063 -0.06378 0.00000 -0.06303 -0.05573 1.85491 A13 1.91063 -0.04706 0.00000 -0.03803 -0.03422 1.87642 A14 1.91063 -0.04314 0.00000 -0.03840 -0.02825 1.88238 A15 1.91063 0.17287 0.00000 0.15655 0.13154 2.04218 A16 1.91063 0.02155 0.00000 0.01005 0.00471 1.91535 A17 1.91063 -0.04863 0.00000 -0.04680 -0.03155 1.87909 A18 1.91063 -0.05558 0.00000 -0.04338 -0.04395 1.86668 A19 2.14180 0.05688 0.00000 0.05226 0.03892 2.18072 A20 1.99956 -0.02223 0.00000 -0.01994 -0.01331 1.98625 A21 2.14183 -0.03465 0.00000 -0.03231 -0.02579 2.11604 A22 2.14180 -0.01156 0.00000 -0.01151 -0.01158 2.13022 A23 2.14183 0.01459 0.00000 0.01452 0.01446 2.15629 A24 1.99956 -0.00303 0.00000 -0.00302 -0.00308 1.99647 D1 -3.14157 -0.06578 0.00000 -0.08539 -0.09047 3.05115 D2 0.00003 -0.05255 0.00000 -0.06899 -0.07174 -0.07171 D3 0.00000 -0.00710 0.00000 -0.00889 -0.00992 -0.00993 D4 -3.14159 0.00613 0.00000 0.00751 0.00881 -3.13278 D5 1.56940 -0.01165 0.00000 -0.01931 -0.02808 1.54132 D6 -2.61939 -0.03892 0.00000 -0.05240 -0.05402 -2.67341 D7 -0.52500 -0.06118 0.00000 -0.08018 -0.08290 -0.60789 D8 -1.57219 0.00059 0.00000 -0.00414 -0.01064 -1.58283 D9 0.52221 -0.02668 0.00000 -0.03723 -0.03657 0.48564 D10 2.61660 -0.04894 0.00000 -0.06500 -0.06545 2.55115 D11 -3.14138 0.02125 0.00000 0.03443 0.02365 -3.11773 D12 -1.04698 -0.00759 0.00000 -0.00006 -0.00644 -1.05342 D13 1.04741 0.00377 0.00000 0.01917 0.00281 1.05023 D14 1.04741 -0.00373 0.00000 -0.00583 -0.00696 1.04045 D15 -3.14138 -0.03258 0.00000 -0.04032 -0.03705 3.10476 D16 -1.04698 -0.02121 0.00000 -0.02109 -0.02780 -1.07478 D17 -1.04698 0.01816 0.00000 0.02194 0.01561 -1.03137 D18 1.04741 -0.01068 0.00000 -0.01255 -0.01448 1.03293 D19 -3.14138 0.00068 0.00000 0.00668 -0.00522 3.13659 D20 0.00855 -0.01128 0.00000 -0.01143 -0.01675 -0.00819 D21 -3.13302 0.00174 0.00000 0.00379 0.00325 -3.12977 D22 -2.08584 -0.02972 0.00000 -0.03205 -0.03618 -2.12202 D23 1.05577 -0.01671 0.00000 -0.01684 -0.01618 1.03959 D24 2.10295 0.00770 0.00000 0.01085 0.00078 2.10372 D25 -1.03862 0.02072 0.00000 0.02607 0.02077 -1.01785 D26 -3.14157 0.00770 0.00000 0.00916 0.01164 -3.12993 D27 0.00003 0.02397 0.00000 0.03216 0.03463 0.03466 D28 0.00000 -0.00637 0.00000 -0.00729 -0.00976 -0.00976 D29 -3.14159 0.00990 0.00000 0.01571 0.01323 -3.12836 Item Value Threshold Converged? Maximum Force 0.172865 0.000450 NO RMS Force 0.042095 0.000300 NO Maximum Displacement 0.691324 0.001800 NO RMS Displacement 0.212089 0.001200 NO Predicted change in Energy=-1.033414D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.282511 4.441042 -0.668189 2 6 0 -0.998651 4.521090 -0.956836 3 1 0 -2.617516 3.793583 0.158339 4 1 0 -3.064926 4.931630 -1.253959 5 1 0 -0.629353 5.083356 -1.817281 6 6 0 0.097331 3.814527 -0.128759 7 1 0 0.226957 2.826561 -0.530180 8 1 0 1.011096 4.367912 -0.234120 9 6 0 -0.197393 3.744334 1.401500 10 1 0 0.638112 3.257851 1.869572 11 1 0 -0.282529 4.750473 1.766834 12 6 0 -1.472720 3.000703 1.833898 13 6 0 -2.329186 2.432631 1.012245 14 1 0 -1.633930 2.993431 2.913978 15 1 0 -3.227305 1.924931 1.371103 16 1 0 -2.200177 2.407283 -0.065808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.318340 0.000000 3 H 1.102080 2.096093 0.000000 4 H 1.093607 2.127514 1.868130 0.000000 5 H 2.113270 1.092195 3.085349 2.504470 0.000000 6 C 2.519356 1.544707 2.730066 3.537494 2.233630 7 H 2.987144 2.134381 3.082242 3.973873 2.735511 8 H 3.322891 2.141230 3.694685 4.239316 2.389421 9 C 3.019393 2.609045 2.721190 4.084591 3.512851 10 H 4.046012 3.501907 3.716778 5.125473 4.304860 11 H 3.166230 2.825566 2.992501 4.110929 3.616210 12 C 2.998463 3.213178 2.178695 3.974727 4.287169 13 C 2.619114 3.163743 1.632324 3.452824 4.233438 14 H 3.917673 4.209575 3.033353 4.814152 5.268944 15 H 3.373746 4.138386 2.309653 3.994691 5.185634 16 H 2.122692 2.589551 1.465006 2.920928 3.563217 6 7 8 9 10 6 C 0.000000 7 H 1.074253 0.000000 8 H 1.073453 1.754505 0.000000 9 C 1.559963 2.180314 2.127098 0.000000 10 H 2.143749 2.472624 2.407669 1.074162 0.000000 11 H 2.147920 3.039290 2.413220 1.073794 1.756717 12 C 2.641854 2.916863 3.509315 1.538315 2.126737 13 C 3.016540 3.011333 4.056626 2.533106 3.197007 14 H 3.595791 3.918287 4.335421 2.216999 2.514533 15 H 4.107720 4.044717 5.148682 3.534334 4.119052 16 H 2.694966 2.506475 3.766253 2.819901 3.539074 11 12 13 14 15 11 H 0.000000 12 C 2.117250 0.000000 13 C 3.182861 1.315809 0.000000 14 H 2.495881 1.092069 2.101063 0.000000 15 H 4.100243 2.109510 1.092316 2.461909 0.000000 16 H 3.539278 2.119015 1.086041 3.089228 1.830948 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 1.115365 -1.264099 -0.375392 2 6 0 1.631933 -0.110550 -0.000556 3 1 0 0.025481 -1.418302 -0.321027 4 1 0 1.717334 -2.125572 -0.677837 5 1 0 2.710177 0.058387 0.041160 6 6 0 0.772084 1.096338 0.435562 7 1 0 0.594469 1.008941 1.491419 8 1 0 1.324549 1.995107 0.237327 9 6 0 -0.578623 1.234960 -0.332460 10 1 0 -1.071808 2.114694 0.037219 11 1 0 -0.353365 1.356597 -1.375291 12 6 0 -1.568954 0.063091 -0.221198 13 6 0 -1.356256 -1.041180 0.461956 14 1 0 -2.490949 0.209878 -0.787761 15 1 0 -2.089780 -1.849667 0.500004 16 1 0 -0.459403 -1.221427 1.047318 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8943878 3.3796554 2.2722489 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.6287246454 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.628943848 A.U. after 13 cycles Convg = 0.7195D-08 -V/T = 2.0013 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 -0.024783895 0.016026433 -0.009092628 2 6 0.010647187 0.001870644 0.001834536 3 1 -0.002503701 0.066819352 -0.037851129 4 1 0.013176579 -0.002303731 0.003050697 5 1 -0.006595661 -0.004866009 0.008877387 6 6 -0.023384786 0.008455275 0.003890785 7 1 0.005760011 -0.008223727 -0.000803685 8 1 0.007705628 0.000600222 -0.003973741 9 6 -0.017443725 -0.009923614 -0.010886686 10 1 0.006941375 -0.000136937 0.007211653 11 1 0.003263740 0.007971166 0.004331444 12 6 0.014453883 -0.003265464 0.005546170 13 6 -0.003121974 -0.054510718 0.019331039 14 1 -0.001344322 -0.000440780 -0.012371866 15 1 0.010306532 0.006220074 -0.001172061 16 1 0.006923128 -0.024292184 0.022078085 ------------------------------------------------------------------- Cartesian Forces: Max 0.066819352 RMS 0.016998130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.078478866 RMS 0.013056200 Search for a local minimum. Step number 2 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.97D-02 DEPred=-1.03D-01 R= 4.81D-01 Trust test= 4.81D-01 RLast= 3.31D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00254 0.01179 0.01468 0.02137 Eigenvalues --- 0.03031 0.03069 0.03078 0.03511 0.04052 Eigenvalues --- 0.05134 0.05327 0.05819 0.09413 0.09811 Eigenvalues --- 0.11293 0.13088 0.14935 0.15978 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.19090 0.21954 Eigenvalues --- 0.22083 0.28129 0.28252 0.28500 0.33077 Eigenvalues --- 0.33515 0.33871 0.33875 0.33875 0.33875 Eigenvalues --- 0.37086 0.37230 0.37230 0.37230 0.58044 Eigenvalues --- 0.60468 0.99484 RFO step: Lambda=-1.33895466D-01 EMin= 2.36289610D-03 Quartic linear search produced a step of 0.65385. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.482 Iteration 1 RMS(Cart)= 0.10134272 RMS(Int)= 0.02156625 Iteration 2 RMS(Cart)= 0.02835012 RMS(Int)= 0.00503124 Iteration 3 RMS(Cart)= 0.00052088 RMS(Int)= 0.00502730 Iteration 4 RMS(Cart)= 0.00001133 RMS(Int)= 0.00502730 Iteration 5 RMS(Cart)= 0.00000032 RMS(Int)= 0.00502730 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49130 -0.00130 -0.00936 0.00137 -0.00784 2.48346 R2 2.08263 -0.00187 0.00471 0.00121 0.01274 2.09537 R3 2.06662 -0.01209 -0.00575 -0.01834 -0.02410 2.04252 R4 2.06395 -0.01173 -0.00750 -0.01756 -0.02506 2.03889 R5 2.91907 -0.00138 0.00582 -0.00603 -0.00628 2.91279 R6 3.08465 0.07848 0.11009 0.27031 0.38794 3.47258 R7 2.03004 0.00856 0.00525 0.01183 0.01708 2.04713 R8 2.02853 0.00726 0.00427 0.01006 0.01432 2.04286 R9 2.94790 -0.00743 0.02467 -0.01879 0.00129 2.94919 R10 2.02987 0.00860 0.00514 0.01191 0.01705 2.04693 R11 2.02918 0.00868 0.00469 0.01209 0.01678 2.04596 R12 2.90699 -0.00797 -0.00208 -0.01588 -0.02150 2.88549 R13 2.48652 0.00344 -0.01249 0.00763 -0.00463 2.48188 R14 2.06371 -0.01203 -0.00765 -0.01802 -0.02568 2.03803 R15 2.06418 -0.01175 -0.00735 -0.01761 -0.02496 2.03921 R16 2.05232 -0.02053 -0.01510 -0.03050 -0.04560 2.00672 A1 2.08967 -0.01074 -0.03409 -0.03089 -0.07052 2.01915 A2 2.15582 -0.00117 0.00915 -0.00222 0.00791 2.16373 A3 2.03507 0.01212 0.02322 0.03267 0.05689 2.09196 A4 2.13297 -0.00782 -0.00577 -0.01444 -0.01205 2.12092 A5 2.14815 0.00997 0.00413 0.01392 0.00160 2.14975 A6 2.00193 -0.00208 0.00155 0.00079 0.01052 2.01245 A7 1.88175 0.01463 -0.01889 0.05050 0.03195 1.91370 A8 1.89182 -0.00630 -0.01230 -0.02310 -0.02576 1.86606 A9 1.99588 -0.01054 0.05574 -0.03078 0.00653 2.00242 A10 1.91210 -0.00386 0.00096 -0.01751 -0.01866 1.89344 A11 1.92620 -0.00365 0.01018 -0.00083 0.01395 1.94016 A12 1.85491 0.00931 -0.03644 0.01961 -0.01242 1.84249 A13 1.87642 0.01337 -0.02237 0.04167 0.02179 1.89821 A14 1.88238 -0.00901 -0.01847 -0.02264 -0.03549 1.84689 A15 2.04218 -0.00522 0.08601 -0.01977 0.05120 2.09338 A16 1.91535 -0.00336 0.00308 -0.01906 -0.01889 1.89646 A17 1.87909 -0.00705 -0.02063 -0.01594 -0.02956 1.84952 A18 1.86668 0.01100 -0.02874 0.03413 0.00642 1.87310 A19 2.18072 0.01051 0.02545 0.01691 0.03471 2.21543 A20 1.98625 -0.00246 -0.00870 -0.00100 -0.00593 1.98031 A21 2.11604 -0.00801 -0.01686 -0.01581 -0.02897 2.08707 A22 2.13022 -0.00698 -0.00757 -0.01863 -0.02819 2.10203 A23 2.15629 0.00765 0.00945 0.01989 0.02736 2.18365 A24 1.99647 -0.00107 -0.00202 -0.00319 -0.00721 1.98926 D1 3.05115 0.00575 -0.05915 0.00216 -0.05813 2.99302 D2 -0.07171 0.00104 -0.04690 -0.01636 -0.06353 -0.13524 D3 -0.00993 0.00196 -0.00649 0.00734 0.00047 -0.00946 D4 -3.13278 -0.00275 0.00576 -0.01118 -0.00493 -3.13771 D5 1.54132 0.00640 -0.01836 0.02371 0.00177 1.54308 D6 -2.67341 0.00647 -0.03532 0.01823 -0.01735 -2.69076 D7 -0.60789 0.00729 -0.05420 0.00779 -0.04652 -0.65441 D8 -1.58283 0.00208 -0.00696 0.00662 -0.00310 -1.58593 D9 0.48564 0.00215 -0.02391 0.00114 -0.02222 0.46341 D10 2.55115 0.00297 -0.04280 -0.00929 -0.05140 2.49976 D11 -3.11773 0.01182 0.01546 0.06615 0.07650 -3.04123 D12 -1.05342 0.01023 -0.00421 0.05400 0.04687 -1.00656 D13 1.05023 0.01408 0.00184 0.06765 0.06122 1.11145 D14 1.04045 0.00297 -0.00455 0.02264 0.01780 1.05826 D15 3.10476 0.00139 -0.02423 0.01049 -0.01183 3.09292 D16 -1.07478 0.00523 -0.01817 0.02414 0.00252 -1.07226 D17 -1.03137 0.00410 0.01021 0.03256 0.03994 -0.99143 D18 1.03293 0.00252 -0.00947 0.02040 0.01030 1.04324 D19 3.13659 0.00636 -0.00342 0.03406 0.02465 -3.12195 D20 -0.00819 0.01692 -0.01095 0.07609 0.06240 0.05421 D21 -3.12977 0.01467 0.00213 0.07016 0.07194 -3.05783 D22 -2.12202 0.00849 -0.02366 0.04740 0.02204 -2.09998 D23 1.03959 0.00623 -0.01058 0.04147 0.03158 1.07117 D24 2.10372 0.01029 0.00051 0.06005 0.05549 2.15922 D25 -1.01785 0.00803 0.01358 0.05412 0.06503 -0.95282 D26 -3.12993 -0.00110 0.00761 -0.00228 0.00659 -3.12334 D27 0.03466 0.02115 0.02264 0.10608 0.12976 0.16442 D28 -0.00976 0.00139 -0.00638 0.00425 -0.00317 -0.01293 D29 -3.12836 0.02364 0.00865 0.11262 0.12000 -3.00835 Item Value Threshold Converged? Maximum Force 0.078479 0.000450 NO RMS Force 0.013056 0.000300 NO Maximum Displacement 0.552513 0.001800 NO RMS Displacement 0.119304 0.001200 NO Predicted change in Energy=-2.786883D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.263573 4.544543 -0.739174 2 6 0 -0.972316 4.604162 -0.976235 3 1 0 -2.580691 3.789294 0.008172 4 1 0 -3.007574 5.084495 -1.307647 5 1 0 -0.573280 5.205157 -1.778525 6 6 0 0.072646 3.821926 -0.156462 7 1 0 0.216774 2.840495 -0.591830 8 1 0 1.002417 4.368720 -0.228398 9 6 0 -0.237028 3.721278 1.369835 10 1 0 0.601070 3.245906 1.864716 11 1 0 -0.314548 4.741730 1.723177 12 6 0 -1.483006 2.978952 1.847360 13 6 0 -2.349759 2.331453 1.102787 14 1 0 -1.639292 3.043178 2.912522 15 1 0 -3.207788 1.855144 1.551547 16 1 0 -2.226750 2.114905 0.070494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314191 0.000000 3 H 1.108824 2.054248 0.000000 4 H 1.080855 2.117269 1.895034 0.000000 5 H 2.091352 1.078932 3.037540 2.482352 0.000000 6 C 2.513891 1.541384 2.658640 3.522366 2.227473 7 H 3.012907 2.161532 3.014304 3.993037 2.761169 8 H 3.310362 2.124680 3.637356 4.213923 2.363334 9 C 3.038514 2.612313 2.711367 4.086955 3.496732 10 H 4.083244 3.520143 3.723658 5.144571 4.300113 11 H 3.146546 2.781799 2.997295 4.068878 3.541698 12 C 3.122582 3.297696 2.290017 4.087993 4.350935 13 C 2.880628 3.374150 1.837610 3.717816 4.440272 14 H 3.997338 4.243107 3.142956 4.883544 5.274131 15 H 3.656749 4.352484 2.552683 4.317845 5.408567 16 H 2.561261 2.977523 1.712523 3.365624 3.962637 6 7 8 9 10 6 C 0.000000 7 H 1.083293 0.000000 8 H 1.081033 1.756357 0.000000 9 C 1.560645 2.197691 2.123618 0.000000 10 H 2.167070 2.519258 2.408924 1.083187 0.000000 11 H 2.128145 3.042409 2.383732 1.082674 1.759511 12 C 2.673193 2.976250 3.523855 1.526938 2.101175 13 C 3.110509 3.117361 4.142414 2.542944 3.181848 14 H 3.599423 3.970711 4.312895 2.192270 2.481575 15 H 4.188887 4.158437 5.216521 3.512960 4.066902 16 H 2.872743 2.633622 3.949245 2.868399 3.534821 11 12 13 14 15 11 H 0.000000 12 C 2.118514 0.000000 13 C 3.215028 1.313356 0.000000 14 H 2.460603 1.078481 2.070377 0.000000 15 H 4.090559 2.079741 1.079105 2.392459 0.000000 16 H 3.645282 2.111157 1.061909 3.046953 1.795390 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 -1.202613 1.289939 -0.363539 2 6 0 -1.689090 0.128669 0.013142 3 1 0 -0.112125 1.425209 -0.215119 4 1 0 -1.810879 2.126502 -0.677263 5 1 0 -2.751759 -0.056184 0.038766 6 6 0 -0.804167 -1.050869 0.461992 7 1 0 -0.618218 -0.982065 1.526986 8 1 0 -1.364161 -1.955304 0.269543 9 6 0 0.529244 -1.206530 -0.333872 10 1 0 1.022870 -2.115443 -0.012152 11 1 0 0.242194 -1.317056 -1.371932 12 6 0 1.587935 -0.108096 -0.269436 13 6 0 1.543986 0.989064 0.451129 14 1 0 2.429350 -0.283926 -0.920763 15 1 0 2.348356 1.706843 0.403678 16 1 0 0.822601 1.198356 1.201764 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0039427 3.0775550 2.1688488 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.0204052541 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.656854346 A.U. after 13 cycles Convg = 0.8078D-08 -V/T = 2.0015 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 -0.012429642 -0.019755076 0.004764878 2 6 0.009653377 -0.000714898 0.003215975 3 1 -0.005752318 0.050195277 -0.027294371 4 1 0.005519241 -0.001246703 0.002673293 5 1 -0.000858624 0.001244886 0.003249784 6 6 -0.012795515 0.003551922 0.000436168 7 1 0.001921508 -0.001939925 0.000572008 8 1 0.004305059 -0.002792016 -0.001849079 9 6 -0.006945475 -0.002970639 -0.003968326 10 1 0.004985216 0.003109553 0.000783910 11 1 0.001640543 0.001272626 0.004593268 12 6 0.008134216 0.003326349 -0.005644166 13 6 -0.001667036 -0.035851233 0.026331752 14 1 -0.001764960 0.001426427 -0.002304092 15 1 0.001757031 0.002030776 -0.000045996 16 1 0.004297379 -0.000887323 -0.005515005 ------------------------------------------------------------------- Cartesian Forces: Max 0.050195277 RMS 0.011660521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.036066085 RMS 0.007025101 Search for a local minimum. Step number 3 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -2.79D-02 DEPred=-2.79D-02 R= 1.00D+00 SS= 1.41D+00 RLast= 5.04D-01 DXNew= 5.0454D-01 1.5117D+00 Trust test= 1.00D+00 RLast= 5.04D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00242 0.00251 0.01189 0.01454 0.02227 Eigenvalues --- 0.03094 0.03095 0.03297 0.03429 0.03977 Eigenvalues --- 0.05201 0.05324 0.06740 0.09360 0.09522 Eigenvalues --- 0.10301 0.13313 0.15818 0.15958 0.15997 Eigenvalues --- 0.15999 0.16000 0.17648 0.18870 0.22040 Eigenvalues --- 0.23972 0.27581 0.28228 0.28468 0.31645 Eigenvalues --- 0.33748 0.33874 0.33875 0.33875 0.36347 Eigenvalues --- 0.36712 0.37230 0.37230 0.37246 0.45701 Eigenvalues --- 0.60682 0.62481 RFO step: Lambda=-2.83380299D-02 EMin= 2.42120376D-03 Quartic linear search produced a step of 0.74685. Iteration 1 RMS(Cart)= 0.06672804 RMS(Int)= 0.04878189 Iteration 2 RMS(Cart)= 0.03573116 RMS(Int)= 0.02328610 Iteration 3 RMS(Cart)= 0.03207428 RMS(Int)= 0.00118735 Iteration 4 RMS(Cart)= 0.00032120 RMS(Int)= 0.00117368 Iteration 5 RMS(Cart)= 0.00000061 RMS(Int)= 0.00117368 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48346 0.00826 -0.00586 0.01986 0.01379 2.49725 R2 2.09537 -0.01827 0.00952 -0.07301 -0.06239 2.03298 R3 2.04252 -0.00583 -0.01800 -0.01358 -0.03158 2.01094 R4 2.03889 -0.00204 -0.01872 0.00234 -0.01638 2.02251 R5 2.91279 -0.00419 -0.00469 -0.02212 -0.02803 2.88477 R6 3.47258 0.03607 0.28973 0.33046 0.62158 4.09416 R7 2.04713 0.00178 0.01276 -0.00042 0.01234 2.05946 R8 2.04286 0.00241 0.01070 0.00332 0.01402 2.05687 R9 2.94919 -0.00827 0.00096 -0.02306 -0.02294 2.92625 R10 2.04693 0.00285 0.01274 0.00393 0.01667 2.06359 R11 2.04596 0.00258 0.01253 0.00250 0.01503 2.06099 R12 2.88549 -0.00713 -0.01606 -0.03017 -0.04683 2.83867 R13 2.48188 0.00350 -0.00346 0.00268 -0.00066 2.48123 R14 2.03803 -0.00193 -0.01918 0.00315 -0.01603 2.02201 R15 2.03921 -0.00231 -0.01864 0.00120 -0.01744 2.02177 R16 2.00672 0.00604 -0.03406 0.04694 0.01289 2.01960 A1 2.01915 0.01279 -0.05267 0.10851 0.05274 2.07189 A2 2.16373 -0.00770 0.00591 -0.05261 -0.04810 2.11563 A3 2.09196 -0.00373 0.04249 -0.03794 0.00314 2.09510 A4 2.12092 -0.00697 -0.00900 -0.02799 -0.03534 2.08558 A5 2.14975 0.01330 0.00120 0.05773 0.05550 2.20525 A6 2.01245 -0.00631 0.00786 -0.02997 -0.02046 1.99198 A7 1.91370 0.00460 0.02386 0.00151 0.02418 1.93788 A8 1.86606 -0.00239 -0.01924 0.00354 -0.01362 1.85245 A9 2.00242 -0.00027 0.00488 0.04708 0.04750 2.04992 A10 1.89344 -0.00189 -0.01394 -0.03880 -0.05300 1.84043 A11 1.94016 -0.00419 0.01042 -0.00835 0.00077 1.94093 A12 1.84249 0.00399 -0.00927 -0.01010 -0.01853 1.82395 A13 1.89821 0.00469 0.01628 -0.02766 -0.01081 1.88740 A14 1.84689 0.00495 -0.02650 0.06451 0.03908 1.88597 A15 2.09338 -0.01703 0.03824 -0.05574 -0.02050 2.07288 A16 1.89646 -0.00416 -0.01411 -0.04191 -0.05612 1.84034 A17 1.84952 0.00512 -0.02208 0.04260 0.02129 1.87081 A18 1.87310 0.00680 0.00480 0.01507 0.02016 1.89327 A19 2.21543 -0.00178 0.02592 -0.02250 0.00170 2.21713 A20 1.98031 0.00174 -0.00443 0.01500 0.01095 1.99126 A21 2.08707 0.00006 -0.02164 0.00649 -0.01477 2.07230 A22 2.10203 0.00068 -0.02105 0.02056 -0.00194 2.10009 A23 2.18365 -0.00378 0.02043 -0.04049 -0.02151 2.16214 A24 1.98926 0.00298 -0.00538 0.03125 0.02441 2.01368 D1 2.99302 0.01083 -0.04342 0.10485 0.06134 3.05435 D2 -0.13524 0.00900 -0.04745 0.12656 0.07904 -0.05619 D3 -0.00946 -0.00029 0.00035 -0.04205 -0.04174 -0.05119 D4 -3.13771 -0.00212 -0.00368 -0.02034 -0.02403 3.12144 D5 1.54308 0.00331 0.00132 -0.05368 -0.05219 1.49089 D6 -2.69076 0.00216 -0.01296 -0.09691 -0.11008 -2.80084 D7 -0.65441 0.00536 -0.03475 -0.08014 -0.11543 -0.76984 D8 -1.58593 0.00161 -0.00232 -0.03317 -0.03516 -1.62109 D9 0.46341 0.00046 -0.01660 -0.07640 -0.09305 0.37036 D10 2.49976 0.00365 -0.03838 -0.05964 -0.09839 2.40136 D11 -3.04123 0.00341 0.05714 0.05008 0.10666 -2.93456 D12 -1.00656 0.00344 0.03500 0.02152 0.05601 -0.95055 D13 1.11145 0.00512 0.04572 0.05832 0.10230 1.21374 D14 1.05826 0.00087 0.01330 0.01747 0.03106 1.08932 D15 3.09292 0.00090 -0.00884 -0.01109 -0.01959 3.07333 D16 -1.07226 0.00259 0.00188 0.02570 0.02670 -1.04556 D17 -0.99143 0.00296 0.02983 0.07379 0.10332 -0.88812 D18 1.04324 0.00299 0.00769 0.04523 0.05266 1.09590 D19 -3.12195 0.00468 0.01841 0.08202 0.09895 -3.02299 D20 0.05421 0.00283 0.04660 -0.07188 -0.02623 0.02798 D21 -3.05783 0.00187 0.05373 -0.03183 0.02168 -3.03615 D22 -2.09998 0.00427 0.01646 -0.03136 -0.01519 -2.11517 D23 1.07117 0.00331 0.02359 0.00869 0.03271 1.10389 D24 2.15922 0.00336 0.04144 -0.01104 0.02947 2.18869 D25 -0.95282 0.00240 0.04857 0.02902 0.07738 -0.87544 D26 -3.12334 0.00001 0.00492 0.03567 0.04068 -3.08267 D27 0.16442 0.00079 0.09691 -0.06682 0.03002 0.19445 D28 -0.01293 0.00104 -0.00237 -0.00650 -0.00880 -0.02173 D29 -3.00835 0.00182 0.08962 -0.10898 -0.01945 -3.02780 Item Value Threshold Converged? Maximum Force 0.036066 0.000450 NO RMS Force 0.007025 0.000300 NO Maximum Displacement 0.339605 0.001800 NO RMS Displacement 0.108792 0.001200 NO Predicted change in Energy=-1.219876D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.311243 4.598242 -0.855430 2 6 0 -0.994530 4.619577 -0.965643 3 1 0 -2.760402 3.913954 -0.157313 4 1 0 -2.925763 5.218006 -1.464253 5 1 0 -0.538126 5.236289 -1.711853 6 6 0 -0.004025 3.802955 -0.139571 7 1 0 0.142919 2.813189 -0.571407 8 1 0 0.956391 4.306245 -0.234574 9 6 0 -0.247711 3.717408 1.387243 10 1 0 0.643981 3.289816 1.850415 11 1 0 -0.317769 4.734021 1.775902 12 6 0 -1.427346 2.933869 1.888250 13 6 0 -2.295368 2.263237 1.166601 14 1 0 -1.584083 3.007658 2.944133 15 1 0 -3.130702 1.784623 1.633272 16 1 0 -2.168922 2.052251 0.126564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.321490 0.000000 3 H 1.075807 2.066302 0.000000 4 H 1.064146 2.082401 1.853641 0.000000 5 H 2.069906 1.070266 3.017230 2.400511 0.000000 6 C 2.543264 1.526554 2.758668 3.506238 2.193577 7 H 3.047949 2.170771 3.132480 3.999641 2.763305 8 H 3.338885 2.106829 3.738236 4.173073 2.298024 9 C 3.172320 2.628254 2.955993 4.189843 3.463486 10 H 4.215084 3.518972 4.001293 5.239085 4.227989 11 H 3.303980 2.826158 3.221224 4.187419 3.530618 12 C 3.328543 3.342701 2.630957 4.324559 4.364928 13 C 3.088869 3.433800 2.166535 4.006176 4.495825 14 H 4.182751 4.269919 3.438615 5.110735 5.266786 15 H 3.844685 4.399381 2.806665 4.628691 5.461256 16 H 2.732515 3.027090 1.973924 3.622915 4.022111 6 7 8 9 10 6 C 0.000000 7 H 1.089821 0.000000 8 H 1.088450 1.733323 0.000000 9 C 1.548503 2.192376 2.104015 0.000000 10 H 2.154824 2.518622 2.340492 1.092007 0.000000 11 H 2.152756 3.067848 2.418365 1.090627 1.736734 12 C 2.625493 2.920652 3.474478 1.502158 2.102029 13 C 3.054026 3.044399 4.087922 2.521150 3.187671 14 H 3.555040 3.921655 4.271359 2.171069 2.498020 15 H 4.122226 4.078622 5.152839 3.479630 4.069520 16 H 2.796886 2.531956 3.870205 2.837800 3.523585 11 12 13 14 15 11 H 0.000000 12 C 2.117624 0.000000 13 C 3.222875 1.313008 0.000000 14 H 2.438985 1.070000 2.054194 0.000000 15 H 4.078221 2.070556 1.069876 2.367742 0.000000 16 H 3.652256 2.104928 1.068728 3.032084 1.807433 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 -1.464921 1.214146 -0.341474 2 6 0 -1.698438 -0.033803 0.025173 3 1 0 -0.458816 1.590484 -0.282454 4 1 0 -2.254791 1.852711 -0.658882 5 1 0 -2.705056 -0.396645 0.048307 6 6 0 -0.656490 -1.054815 0.474887 7 1 0 -0.447544 -0.957232 1.540030 8 1 0 -1.121043 -2.032293 0.358908 9 6 0 0.652865 -1.147754 -0.346584 10 1 0 1.185831 -2.048849 -0.036013 11 1 0 0.385732 -1.313721 -1.390883 12 6 0 1.630173 -0.008909 -0.280405 13 6 0 1.521578 1.085658 0.436617 14 1 0 2.457509 -0.103756 -0.952282 15 1 0 2.260035 1.856158 0.361470 16 1 0 0.789539 1.226002 1.202516 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0794812 2.9007517 2.0955440 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.5418604179 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.674497168 A.U. after 13 cycles Convg = 0.3721D-08 -V/T = 2.0015 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 0.012443368 -0.008548804 0.004687720 2 6 -0.006093865 -0.005674454 0.004887266 3 1 -0.005437134 0.016457770 -0.006245911 4 1 -0.005507797 0.002492833 -0.003736452 5 1 0.001459643 0.004689880 -0.001721615 6 6 0.007743373 0.003046736 -0.001379468 7 1 -0.003912328 0.000981208 0.002242852 8 1 -0.000234606 -0.002419782 -0.001859058 9 6 0.006527358 0.001058740 0.002213653 10 1 -0.000263720 0.001345360 -0.002498647 11 1 -0.001894401 -0.002160430 -0.001775347 12 6 -0.005527388 0.006838097 -0.006750983 13 6 0.004933731 -0.020986898 0.008683013 14 1 -0.001325856 0.001138461 0.004923329 15 1 -0.002909384 -0.002314696 0.001197163 16 1 -0.000000994 0.004055979 -0.002867516 ------------------------------------------------------------------- Cartesian Forces: Max 0.020986898 RMS 0.005881490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.011058164 RMS 0.003472852 Search for a local minimum. Step number 4 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.76D-02 DEPred=-1.22D-02 R= 1.45D+00 SS= 1.41D+00 RLast= 7.37D-01 DXNew= 8.4853D-01 2.2106D+00 Trust test= 1.45D+00 RLast= 7.37D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00245 0.00253 0.01161 0.01441 0.02169 Eigenvalues --- 0.03037 0.03087 0.03262 0.03308 0.03731 Eigenvalues --- 0.05181 0.05209 0.05732 0.06452 0.10030 Eigenvalues --- 0.10248 0.13494 0.15820 0.15955 0.15985 Eigenvalues --- 0.16000 0.16050 0.17737 0.18365 0.22013 Eigenvalues --- 0.24131 0.27686 0.28360 0.28834 0.32164 Eigenvalues --- 0.33841 0.33874 0.33875 0.33884 0.36655 Eigenvalues --- 0.37196 0.37230 0.37231 0.37572 0.45419 Eigenvalues --- 0.61191 0.62397 RFO step: Lambda=-9.40150334D-03 EMin= 2.44618511D-03 Quartic linear search produced a step of 0.52488. Iteration 1 RMS(Cart)= 0.08075063 RMS(Int)= 0.03062308 Iteration 2 RMS(Cart)= 0.03598036 RMS(Int)= 0.00567672 Iteration 3 RMS(Cart)= 0.00747056 RMS(Int)= 0.00075431 Iteration 4 RMS(Cart)= 0.00001976 RMS(Int)= 0.00075423 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00075423 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49725 -0.00377 0.00724 -0.01641 -0.00932 2.48794 R2 2.03298 -0.00350 -0.03275 0.00617 -0.02606 2.00692 R3 2.01094 0.00677 -0.01657 0.03443 0.01786 2.02880 R4 2.02251 0.00453 -0.00860 0.02145 0.01286 2.03537 R5 2.88477 -0.00148 -0.01471 -0.00883 -0.02418 2.86059 R6 4.09416 0.01106 0.32625 0.13529 0.46226 4.55641 R7 2.05946 -0.00231 0.00648 -0.01066 -0.00419 2.05528 R8 2.05687 -0.00116 0.00736 -0.00665 0.00071 2.05758 R9 2.92625 -0.00299 -0.01204 0.00120 -0.01125 2.91500 R10 2.06359 -0.00180 0.00875 -0.00946 -0.00071 2.06288 R11 2.06099 -0.00252 0.00789 -0.01229 -0.00440 2.05659 R12 2.83867 0.00662 -0.02458 0.03707 0.01218 2.85084 R13 2.48123 0.00562 -0.00035 0.00675 0.00639 2.48762 R14 2.02201 0.00513 -0.00841 0.02398 0.01556 2.03757 R15 2.02177 0.00383 -0.00915 0.01878 0.00963 2.03140 R16 2.01960 0.00199 0.00676 0.00504 0.01181 2.03141 A1 2.07189 0.00595 0.02768 0.00593 0.03184 2.10373 A2 2.11563 -0.00099 -0.02525 0.01584 -0.01023 2.10539 A3 2.09510 -0.00482 0.00165 -0.02194 -0.02110 2.07400 A4 2.08558 -0.00253 -0.01855 0.00590 -0.01181 2.07377 A5 2.20525 0.00392 0.02913 -0.02154 0.00576 2.21101 A6 1.99198 -0.00135 -0.01074 0.01623 0.00633 1.99832 A7 1.93788 0.00408 0.01269 -0.02264 -0.01106 1.92683 A8 1.85245 -0.00072 -0.00715 0.03038 0.02408 1.87653 A9 2.04992 -0.00575 0.02493 -0.03514 -0.01268 2.03724 A10 1.84043 -0.00049 -0.02782 0.01780 -0.00989 1.83054 A11 1.94093 -0.00207 0.00041 -0.02174 -0.02218 1.91875 A12 1.82395 0.00564 -0.00973 0.04619 0.03685 1.86081 A13 1.88740 0.00139 -0.00568 -0.01328 -0.01863 1.86877 A14 1.88597 -0.00023 0.02051 -0.01226 0.00881 1.89478 A15 2.07288 -0.00503 -0.01076 0.00594 -0.00615 2.06673 A16 1.84034 0.00021 -0.02945 0.01949 -0.01002 1.83032 A17 1.87081 0.00089 0.01117 0.01592 0.02780 1.89861 A18 1.89327 0.00329 0.01058 -0.01328 -0.00268 1.89058 A19 2.21713 0.00157 0.00089 0.00899 0.00856 2.22568 A20 1.99126 -0.00066 0.00575 -0.00195 0.00343 1.99469 A21 2.07230 -0.00070 -0.00775 -0.00149 -0.00961 2.06269 A22 2.10009 0.00220 -0.00102 0.02118 0.01807 2.11816 A23 2.16214 -0.00290 -0.01129 -0.01580 -0.02918 2.13296 A24 2.01368 0.00101 0.01281 0.00764 0.01837 2.03204 D1 3.05435 0.00613 0.03219 0.04034 0.07241 3.12676 D2 -0.05619 0.00439 0.04149 0.01529 0.05673 0.00053 D3 -0.05119 0.00168 -0.02191 0.04623 0.02429 -0.02690 D4 3.12144 -0.00006 -0.01261 0.02118 0.00861 3.13006 D5 1.49089 0.00105 -0.02739 -0.09464 -0.12192 1.36897 D6 -2.80084 0.00206 -0.05778 -0.06802 -0.12591 -2.92675 D7 -0.76984 0.00536 -0.06058 -0.00788 -0.06867 -0.83851 D8 -1.62109 -0.00059 -0.01845 -0.11841 -0.13674 -1.75782 D9 0.37036 0.00043 -0.04884 -0.09179 -0.14072 0.22964 D10 2.40136 0.00372 -0.05164 -0.03166 -0.08349 2.31788 D11 -2.93456 0.00121 0.05599 0.05283 0.10847 -2.82609 D12 -0.95055 0.00203 0.02940 0.06276 0.09189 -0.85865 D13 1.21374 0.00251 0.05369 0.03824 0.09125 1.30499 D14 1.08932 0.00266 0.01630 0.14016 0.15630 1.24561 D15 3.07333 0.00347 -0.01028 0.15009 0.13972 -3.07013 D16 -1.04556 0.00395 0.01401 0.12557 0.13908 -0.90649 D17 -0.88812 0.00114 0.05423 0.10456 0.15866 -0.72946 D18 1.09590 0.00196 0.02764 0.11449 0.14208 1.23798 D19 -3.02299 0.00244 0.05194 0.08997 0.14144 -2.88156 D20 0.02798 0.00361 -0.01376 0.09495 0.08091 0.10889 D21 -3.03615 0.00047 0.01138 0.00910 0.02039 -3.01576 D22 -2.11517 0.00461 -0.00797 0.09502 0.08690 -2.02827 D23 1.10389 0.00147 0.01717 0.00917 0.02638 1.13027 D24 2.18869 0.00234 0.01547 0.07090 0.08592 2.27461 D25 -0.87544 -0.00080 0.04061 -0.01495 0.02540 -0.85003 D26 -3.08267 -0.00212 0.02135 -0.06344 -0.04194 -3.12460 D27 0.19445 -0.00504 0.01576 -0.18463 -0.16873 0.02572 D28 -0.02173 0.00116 -0.00462 0.02595 0.02119 -0.00053 D29 -3.02780 -0.00176 -0.01021 -0.09524 -0.10560 -3.13340 Item Value Threshold Converged? Maximum Force 0.011058 0.000450 NO RMS Force 0.003473 0.000300 NO Maximum Displacement 0.295935 0.001800 NO RMS Displacement 0.091656 0.001200 NO Predicted change in Energy=-4.962542D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.293344 4.657791 -0.882443 2 6 0 -0.978933 4.647055 -0.956844 3 1 0 -2.800458 4.019922 -0.201383 4 1 0 -2.870826 5.318775 -1.500684 5 1 0 -0.493807 5.295370 -1.667068 6 6 0 -0.034264 3.786838 -0.145004 7 1 0 -0.002529 2.776291 -0.545845 8 1 0 0.971661 4.177223 -0.290782 9 6 0 -0.273268 3.741200 1.378235 10 1 0 0.645265 3.368870 1.835749 11 1 0 -0.373806 4.761295 1.743872 12 6 0 -1.436815 2.934101 1.898457 13 6 0 -2.238615 2.148297 1.211061 14 1 0 -1.616432 3.045575 2.955766 15 1 0 -3.052132 1.628021 1.683359 16 1 0 -2.114396 1.984714 0.155891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316559 0.000000 3 H 1.062019 2.069292 0.000000 4 H 1.073596 2.079959 1.838520 0.000000 5 H 2.064093 1.077069 3.015898 2.382951 0.000000 6 C 2.530972 1.513756 2.776569 3.497254 2.191695 7 H 2.983484 2.149895 3.081182 3.950073 2.800760 8 H 3.352800 2.114048 3.776456 4.187089 2.300437 9 C 3.167256 2.602140 2.993254 4.186195 3.426069 10 H 4.205391 3.474242 4.055464 5.224636 4.156755 11 H 3.254669 2.770036 3.197232 4.131953 3.454583 12 C 3.382034 3.361043 2.729077 4.392860 4.379249 13 C 3.268534 3.539831 2.411150 4.219619 4.607825 14 H 4.217737 4.275472 3.509824 5.157606 5.262362 15 H 4.042104 4.514797 3.055615 4.877773 5.587472 16 H 2.873238 3.100889 2.177245 3.798999 4.112169 6 7 8 9 10 6 C 0.000000 7 H 1.087606 0.000000 8 H 1.088824 1.725316 0.000000 9 C 1.542550 2.169431 2.127342 0.000000 10 H 2.135378 2.538263 2.298283 1.091629 0.000000 11 H 2.152373 3.053014 2.508234 1.088299 1.727945 12 C 2.621076 2.838431 3.484089 1.508602 2.127913 13 C 3.063150 2.912246 4.083864 2.535325 3.193243 14 H 3.559143 3.865033 4.303362 2.185541 2.544451 15 H 4.136536 3.948159 5.156217 3.504384 4.089563 16 H 2.768598 2.361992 3.811871 2.822962 3.514760 11 12 13 14 15 11 H 0.000000 12 C 2.119558 0.000000 13 C 3.254099 1.316391 0.000000 14 H 2.440595 1.078236 2.058207 0.000000 15 H 4.122439 2.088387 1.074971 2.385312 0.000000 16 H 3.641530 2.096899 1.074976 3.035242 1.827495 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 -1.525511 1.206090 -0.343156 2 6 0 -1.711455 -0.037624 0.046622 3 1 0 -0.550731 1.627416 -0.356283 4 1 0 -2.354298 1.808584 -0.663658 5 1 0 -2.713400 -0.432515 0.062271 6 6 0 -0.646713 -1.008962 0.509531 7 1 0 -0.360193 -0.796067 1.536891 8 1 0 -1.099051 -1.998754 0.544748 9 6 0 0.612413 -1.130550 -0.373237 10 1 0 1.105656 -2.065546 -0.100939 11 1 0 0.299232 -1.270482 -1.406063 12 6 0 1.628064 -0.015796 -0.332521 13 6 0 1.636947 1.032051 0.464236 14 1 0 2.417386 -0.108146 -1.061242 15 1 0 2.406660 1.779441 0.397050 16 1 0 0.886269 1.184813 1.218370 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1914264 2.7578092 2.0692377 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7220008988 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.681307428 A.U. after 11 cycles Convg = 0.3964D-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 0.005780409 0.004412076 -0.002899368 2 6 -0.000447747 0.002528413 -0.002239886 3 1 -0.007347583 0.001811646 0.001771842 4 1 -0.001690403 -0.001448533 0.000340309 5 1 -0.000575122 0.000079263 0.000262090 6 6 0.007298809 -0.004184881 -0.002483729 7 1 -0.002305869 -0.000111420 0.000771398 8 1 -0.002385561 -0.000193429 0.000811345 9 6 0.005990655 0.005734962 0.003712228 10 1 -0.003504621 -0.002232415 0.000878305 11 1 -0.001732131 -0.000426738 -0.001825253 12 6 -0.003952602 -0.000988006 0.000518207 13 6 0.002992952 -0.004591625 -0.000319039 14 1 0.001387821 0.000358207 -0.000658285 15 1 0.001433200 -0.000174582 -0.000479295 16 1 -0.000942207 -0.000572938 0.001839131 ------------------------------------------------------------------- Cartesian Forces: Max 0.007347583 RMS 0.002856164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006588258 RMS 0.002085892 Search for a local minimum. Step number 5 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -6.81D-03 DEPred=-4.96D-03 R= 1.37D+00 SS= 1.41D+00 RLast= 7.32D-01 DXNew= 1.4270D+00 2.1969D+00 Trust test= 1.37D+00 RLast= 7.32D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00253 0.01156 0.01400 0.01818 Eigenvalues --- 0.02635 0.03072 0.03153 0.03323 0.03744 Eigenvalues --- 0.04998 0.05229 0.05426 0.06545 0.09933 Eigenvalues --- 0.10332 0.13631 0.15793 0.15990 0.15999 Eigenvalues --- 0.16010 0.16090 0.17615 0.18429 0.22002 Eigenvalues --- 0.24155 0.27381 0.28370 0.29264 0.31844 Eigenvalues --- 0.33871 0.33874 0.33875 0.34813 0.36578 Eigenvalues --- 0.37202 0.37230 0.37254 0.38910 0.46022 Eigenvalues --- 0.61597 0.62701 RFO step: Lambda=-2.47983169D-03 EMin= 2.35792366D-03 Quartic linear search produced a step of 0.43346. Iteration 1 RMS(Cart)= 0.07510097 RMS(Int)= 0.01188177 Iteration 2 RMS(Cart)= 0.01656801 RMS(Int)= 0.00061262 Iteration 3 RMS(Cart)= 0.00010016 RMS(Int)= 0.00061017 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00061017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48794 0.00239 -0.00404 0.00668 0.00243 2.49036 R2 2.00692 0.00659 -0.01129 0.02613 0.01535 2.02227 R3 2.02880 -0.00018 0.00774 -0.00541 0.00233 2.03113 R4 2.03537 -0.00038 0.00557 -0.00411 0.00147 2.03683 R5 2.86059 0.00461 -0.01048 0.01834 0.00713 2.86771 R6 4.55641 0.00415 0.20037 0.09968 0.30083 4.85725 R7 2.05528 -0.00025 -0.00181 0.00045 -0.00137 2.05391 R8 2.05758 -0.00238 0.00031 -0.00775 -0.00744 2.05014 R9 2.91500 0.00110 -0.00488 0.00766 0.00238 2.91738 R10 2.06288 -0.00182 -0.00031 -0.00525 -0.00556 2.05732 R11 2.05659 -0.00085 -0.00191 -0.00155 -0.00346 2.05313 R12 2.85084 0.00098 0.00528 -0.00349 0.00144 2.85229 R13 2.48762 0.00046 0.00277 -0.00179 0.00094 2.48856 R14 2.03757 -0.00084 0.00675 -0.00619 0.00056 2.03812 R15 2.03140 -0.00121 0.00417 -0.00722 -0.00305 2.02836 R16 2.03141 -0.00183 0.00512 -0.00565 -0.00054 2.03087 A1 2.10373 0.00364 0.01380 0.02047 0.03326 2.13700 A2 2.10539 0.00028 -0.00443 0.00460 0.00033 2.10572 A3 2.07400 -0.00393 -0.00915 -0.02461 -0.03359 2.04041 A4 2.07377 -0.00142 -0.00512 -0.00379 -0.00791 2.06586 A5 2.21101 0.00194 0.00250 0.00001 0.00047 2.21148 A6 1.99832 -0.00051 0.00275 0.00366 0.00741 2.00572 A7 1.92683 0.00220 -0.00479 0.00168 -0.00381 1.92301 A8 1.87653 -0.00023 0.01044 0.00278 0.01412 1.89066 A9 2.03724 -0.00337 -0.00549 -0.01640 -0.02380 2.01344 A10 1.83054 0.00056 -0.00429 0.01892 0.01465 1.84519 A11 1.91875 -0.00068 -0.00962 -0.00221 -0.01187 1.90688 A12 1.86081 0.00193 0.01597 -0.00073 0.01577 1.87658 A13 1.86877 0.00463 -0.00807 0.02697 0.01833 1.88710 A14 1.89478 -0.00044 0.00382 0.00729 0.01161 1.90639 A15 2.06673 -0.00481 -0.00267 -0.02869 -0.03280 2.03392 A16 1.83032 0.00060 -0.00434 0.02597 0.02128 1.85161 A17 1.89861 -0.00276 0.01205 -0.03912 -0.02632 1.87229 A18 1.89058 0.00333 -0.00116 0.01416 0.01323 1.90381 A19 2.22568 -0.00109 0.00371 -0.01056 -0.00822 2.21746 A20 1.99469 -0.00073 0.00149 -0.00451 -0.00338 1.99131 A21 2.06269 0.00184 -0.00417 0.01552 0.01100 2.07369 A22 2.11816 -0.00057 0.00783 -0.00643 0.00038 2.11853 A23 2.13296 0.00140 -0.01265 0.01222 -0.00145 2.13150 A24 2.03204 -0.00083 0.00796 -0.00598 0.00096 2.03300 D1 3.12676 0.00175 0.03139 -0.02521 0.00606 3.13281 D2 0.00053 0.00106 0.02459 -0.01581 0.00873 0.00927 D3 -0.02690 0.00111 0.01053 0.01951 0.03001 0.00311 D4 3.13006 0.00042 0.00373 0.02892 0.03269 -3.12044 D5 1.36897 0.00037 -0.05285 -0.05641 -0.10950 1.25948 D6 -2.92675 0.00202 -0.05457 -0.03167 -0.08626 -3.01300 D7 -0.83851 0.00215 -0.02977 -0.04115 -0.07089 -0.90940 D8 -1.75782 -0.00029 -0.05927 -0.04730 -0.10678 -1.86461 D9 0.22964 0.00136 -0.06100 -0.02256 -0.08354 0.14610 D10 2.31788 0.00150 -0.03619 -0.03204 -0.06817 2.24970 D11 -2.82609 -0.00058 0.04702 0.03296 0.07932 -2.74677 D12 -0.85865 0.00219 0.03983 0.07973 0.11941 -0.73924 D13 1.30499 0.00268 0.03955 0.08351 0.12233 1.42732 D14 1.24561 -0.00024 0.06775 0.04618 0.11351 1.35912 D15 -3.07013 0.00253 0.06056 0.09295 0.15360 -2.91653 D16 -0.90649 0.00302 0.06028 0.09673 0.15652 -0.74997 D17 -0.72946 -0.00157 0.06877 0.02555 0.09394 -0.63551 D18 1.23798 0.00120 0.06159 0.07232 0.13404 1.37202 D19 -2.88156 0.00169 0.06131 0.07609 0.13695 -2.74460 D20 0.10889 0.00221 0.03507 -0.05018 -0.01515 0.09374 D21 -3.01576 0.00064 0.00884 -0.08284 -0.07367 -3.08943 D22 -2.02827 0.00187 0.03767 -0.03190 0.00508 -2.02320 D23 1.13027 0.00030 0.01144 -0.06456 -0.05344 1.07683 D24 2.27461 0.00085 0.03724 -0.04974 -0.01299 2.26162 D25 -0.85003 -0.00072 0.01101 -0.08240 -0.07151 -0.92154 D26 -3.12460 -0.00159 -0.01818 -0.04519 -0.06332 3.09526 D27 0.02572 -0.00060 -0.07314 -0.01793 -0.09100 -0.06529 D28 -0.00053 0.00001 0.00919 -0.01160 -0.00248 -0.00302 D29 -3.13340 0.00100 -0.04577 0.01566 -0.03016 3.11962 Item Value Threshold Converged? Maximum Force 0.006588 0.000450 NO RMS Force 0.002086 0.000300 NO Maximum Displacement 0.272453 0.001800 NO RMS Displacement 0.080464 0.001200 NO Predicted change in Energy=-1.658119D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.282571 4.719465 -0.900365 2 6 0 -0.966902 4.665052 -0.952930 3 1 0 -2.856962 4.099817 -0.243621 4 1 0 -2.828909 5.393038 -1.535244 5 1 0 -0.454804 5.313668 -1.644887 6 6 0 -0.063684 3.753104 -0.143336 7 1 0 -0.146705 2.729922 -0.500429 8 1 0 0.965581 4.044791 -0.323651 9 6 0 -0.293740 3.779901 1.383003 10 1 0 0.618095 3.436944 1.868978 11 1 0 -0.438421 4.807402 1.705063 12 6 0 -1.427495 2.933669 1.909002 13 6 0 -2.180083 2.099606 1.221871 14 1 0 -1.585348 3.020797 2.972353 15 1 0 -2.938803 1.508814 1.698745 16 1 0 -2.081950 1.985350 0.157785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317843 0.000000 3 H 1.070141 2.096411 0.000000 4 H 1.074829 2.082336 1.827976 0.000000 5 H 2.061097 1.077845 3.034360 2.377960 0.000000 6 C 2.535825 1.517529 2.816500 3.503321 2.200679 7 H 2.946210 2.149932 3.047631 3.918832 2.842613 8 H 3.367236 2.124901 3.823777 4.205221 2.318018 9 C 3.170488 2.587126 3.052599 4.188729 3.398014 10 H 4.210461 3.461738 4.120497 5.224640 4.125585 11 H 3.193255 2.713757 3.185496 4.069028 3.388028 12 C 3.436970 3.376460 2.834971 4.458170 4.386416 13 C 3.373136 3.575343 2.570345 4.343886 4.639512 14 H 4.285970 4.300453 3.622675 5.243319 5.277716 15 H 4.182618 4.569640 3.239256 5.055488 5.641545 16 H 2.938591 3.107704 2.287519 3.877710 4.120064 6 7 8 9 10 6 C 0.000000 7 H 1.086882 0.000000 8 H 1.084887 1.731275 0.000000 9 C 1.543811 2.161340 2.137457 0.000000 10 H 2.148066 2.588222 2.301705 1.088685 0.000000 11 H 2.160682 3.043882 2.582339 1.086468 1.738174 12 C 2.596833 2.736292 3.456319 1.509365 2.106970 13 C 3.012805 2.738292 4.008439 2.531332 3.168125 14 H 3.543903 3.770215 4.291788 2.184153 2.499155 15 H 4.086124 3.758096 5.075971 3.500555 4.049467 16 H 2.699820 2.175502 3.709518 2.814119 3.510776 11 12 13 14 15 11 H 0.000000 12 C 2.128553 0.000000 13 C 3.255613 1.316889 0.000000 14 H 2.472534 1.078529 2.065548 0.000000 15 H 4.139159 2.087695 1.073359 2.395832 0.000000 16 H 3.613756 2.096277 1.074692 3.039828 1.826428 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 -1.606518 1.160883 -0.357815 2 6 0 -1.716557 -0.081181 0.068658 3 1 0 -0.665815 1.668243 -0.411338 4 1 0 -2.476150 1.715436 -0.660253 5 1 0 -2.697874 -0.525669 0.103278 6 6 0 -0.591154 -0.977740 0.550885 7 1 0 -0.238949 -0.646685 1.524367 8 1 0 -0.991464 -1.974020 0.706312 9 6 0 0.610998 -1.104500 -0.409383 10 1 0 1.132654 -2.031720 -0.178359 11 1 0 0.246243 -1.209819 -1.427359 12 6 0 1.630999 0.007100 -0.363265 13 6 0 1.659658 1.023477 0.473606 14 1 0 2.426381 -0.094980 -1.084495 15 1 0 2.455481 1.743393 0.451587 16 1 0 0.884944 1.187586 1.200139 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2993599 2.6731245 2.0661289 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.4272453989 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.683184477 A.U. after 11 cycles Convg = 0.5871D-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 0.001027725 0.000860579 -0.001949435 2 6 -0.000884093 0.001398606 -0.001824575 3 1 -0.000663034 0.002058249 0.000135185 4 1 -0.000085791 0.000001197 0.001154290 5 1 -0.000481207 -0.000815006 0.000546993 6 6 0.002521355 -0.002819100 -0.000635710 7 1 0.000095918 0.001091687 -0.000072443 8 1 -0.000842641 0.001020066 -0.000148064 9 6 0.001720765 0.003104987 0.001309825 10 1 -0.000585269 -0.000427104 0.000479606 11 1 -0.000470425 -0.000207816 -0.001042040 12 6 -0.001660951 -0.003126186 0.001542340 13 6 0.000421146 0.000269462 -0.000493788 14 1 0.000244602 -0.000288824 -0.001049369 15 1 -0.000200158 0.000195507 -0.000220007 16 1 -0.000157943 -0.002316305 0.002267191 ------------------------------------------------------------------- Cartesian Forces: Max 0.003126186 RMS 0.001293487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003627892 RMS 0.001158823 Search for a local minimum. Step number 6 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.88D-03 DEPred=-1.66D-03 R= 1.13D+00 SS= 1.41D+00 RLast= 5.62D-01 DXNew= 2.4000D+00 1.6874D+00 Trust test= 1.13D+00 RLast= 5.62D-01 DXMaxT set to 1.69D+00 ITU= 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00239 0.00303 0.01067 0.01326 0.01454 Eigenvalues --- 0.02649 0.03072 0.03243 0.03523 0.03828 Eigenvalues --- 0.05011 0.05260 0.05382 0.06601 0.09704 Eigenvalues --- 0.10071 0.13473 0.15623 0.15830 0.15996 Eigenvalues --- 0.16033 0.16060 0.17356 0.18400 0.22063 Eigenvalues --- 0.25132 0.26523 0.28272 0.29678 0.32908 Eigenvalues --- 0.33873 0.33874 0.33977 0.34951 0.36479 Eigenvalues --- 0.37229 0.37234 0.37316 0.38028 0.46334 Eigenvalues --- 0.61658 0.63140 RFO step: Lambda=-1.26562598D-03 EMin= 2.38518044D-03 Quartic linear search produced a step of 0.10506. Iteration 1 RMS(Cart)= 0.06513487 RMS(Int)= 0.00208696 Iteration 2 RMS(Cart)= 0.00315189 RMS(Int)= 0.00069018 Iteration 3 RMS(Cart)= 0.00001061 RMS(Int)= 0.00069016 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00069016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49036 -0.00084 0.00025 -0.00473 -0.00475 2.48561 R2 2.02227 0.00084 0.00161 0.00339 0.00569 2.02796 R3 2.03113 -0.00064 0.00024 -0.00063 -0.00039 2.03074 R4 2.03683 -0.00107 0.00015 -0.00251 -0.00235 2.03448 R5 2.86771 0.00155 0.00075 0.00932 0.00910 2.87682 R6 4.85725 0.00241 0.03161 0.14684 0.17951 5.03676 R7 2.05391 -0.00101 -0.00014 -0.00339 -0.00353 2.05037 R8 2.05014 -0.00050 -0.00078 -0.00330 -0.00409 2.04605 R9 2.91738 0.00158 0.00025 0.02024 0.02000 2.93738 R10 2.05732 -0.00014 -0.00058 -0.00166 -0.00224 2.05507 R11 2.05313 -0.00044 -0.00036 -0.00245 -0.00282 2.05031 R12 2.85229 0.00363 0.00015 0.01521 0.01485 2.86713 R13 2.48856 0.00022 0.00010 -0.00601 -0.00603 2.48253 R14 2.03812 -0.00109 0.00006 -0.00266 -0.00260 2.03553 R15 2.02836 -0.00006 -0.00032 -0.00067 -0.00099 2.02737 R16 2.03087 -0.00201 -0.00006 -0.00453 -0.00459 2.02629 A1 2.13700 -0.00092 0.00349 0.00066 0.00299 2.13998 A2 2.10572 0.00101 0.00003 0.00850 0.00892 2.11464 A3 2.04041 -0.00007 -0.00353 -0.00884 -0.01199 2.02842 A4 2.06586 0.00047 -0.00083 -0.00122 -0.00079 2.06507 A5 2.21148 -0.00080 0.00005 -0.00174 -0.00446 2.20702 A6 2.00572 0.00035 0.00078 0.00332 0.00535 2.01108 A7 1.92301 0.00121 -0.00040 -0.01725 -0.01758 1.90543 A8 1.89066 -0.00038 0.00148 -0.00403 -0.00134 1.88931 A9 2.01344 -0.00270 -0.00250 0.01235 0.00774 2.02118 A10 1.84519 -0.00011 0.00154 0.01224 0.01351 1.85871 A11 1.90688 0.00052 -0.00125 0.00303 0.00250 1.90938 A12 1.87658 0.00166 0.00166 -0.00589 -0.00375 1.87283 A13 1.88710 0.00099 0.00193 -0.00534 -0.00318 1.88393 A14 1.90639 -0.00152 0.00122 -0.01066 -0.00865 1.89775 A15 2.03392 0.00099 -0.00345 0.03550 0.03055 2.06448 A16 1.85161 0.00046 0.00224 0.01374 0.01564 1.86724 A17 1.87229 -0.00127 -0.00277 -0.01606 -0.01784 1.85445 A18 1.90381 0.00035 0.00139 -0.01832 -0.01694 1.88688 A19 2.21746 0.00269 -0.00086 0.01879 0.01695 2.23441 A20 1.99131 -0.00124 -0.00036 -0.00958 -0.00954 1.98177 A21 2.07369 -0.00145 0.00116 -0.00871 -0.00714 2.06655 A22 2.11853 -0.00093 0.00004 -0.00438 -0.00437 2.11416 A23 2.13150 0.00221 -0.00015 0.01061 0.01042 2.14192 A24 2.03300 -0.00126 0.00010 -0.00638 -0.00631 2.02669 D1 3.13281 0.00139 0.00064 0.02891 0.02926 -3.12112 D2 0.00927 0.00066 0.00092 0.00322 0.00399 0.01326 D3 0.00311 -0.00034 0.00315 -0.00447 -0.00140 0.00171 D4 -3.12044 -0.00107 0.00343 -0.03016 -0.02666 3.13608 D5 1.25948 0.00097 -0.01150 0.13949 0.12748 1.38696 D6 -3.01300 0.00128 -0.00906 0.14254 0.13340 -2.87961 D7 -0.90940 0.00135 -0.00745 0.14014 0.13269 -0.77670 D8 -1.86461 0.00027 -0.01122 0.11460 0.10294 -1.76166 D9 0.14610 0.00057 -0.00878 0.11766 0.10886 0.25496 D10 2.24970 0.00064 -0.00716 0.11525 0.10816 2.35786 D11 -2.74677 0.00047 0.00833 -0.00160 0.00592 -2.74085 D12 -0.73924 0.00075 0.01255 0.00618 0.01815 -0.72109 D13 1.42732 0.00069 0.01285 -0.00056 0.01102 1.43834 D14 1.35912 0.00046 0.01193 0.00971 0.02161 1.38073 D15 -2.91653 0.00074 0.01614 0.01748 0.03383 -2.88270 D16 -0.74997 0.00068 0.01644 0.01074 0.02670 -0.72327 D17 -0.63551 -0.00054 0.00987 -0.00308 0.00645 -0.62906 D18 1.37202 -0.00026 0.01408 0.00469 0.01868 1.39070 D19 -2.74460 -0.00032 0.01439 -0.00205 0.01155 -2.73306 D20 0.09374 0.00107 -0.00159 -0.04344 -0.04537 0.04837 D21 -3.08943 0.00117 -0.00774 -0.02925 -0.03697 -3.12640 D22 -2.02320 0.00010 0.00053 -0.04777 -0.04753 -2.07073 D23 1.07683 0.00020 -0.00561 -0.03357 -0.03913 1.03769 D24 2.26162 0.00005 -0.00136 -0.04631 -0.04843 2.21319 D25 -0.92154 0.00015 -0.00751 -0.03211 -0.04003 -0.96157 D26 3.09526 0.00032 -0.00665 0.00818 0.00169 3.09695 D27 -0.06529 0.00169 -0.00956 -0.00188 -0.01128 -0.07656 D28 -0.00302 0.00020 -0.00026 -0.00663 -0.00705 -0.01007 D29 3.11962 0.00158 -0.00317 -0.01669 -0.02002 3.09960 Item Value Threshold Converged? Maximum Force 0.003628 0.000450 NO RMS Force 0.001159 0.000300 NO Maximum Displacement 0.238463 0.001800 NO RMS Displacement 0.065316 0.001200 NO Predicted change in Energy=-7.306521D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.254803 4.765993 -0.894789 2 6 0 -0.948480 4.654594 -1.000627 3 1 0 -2.823882 4.226006 -0.162521 4 1 0 -2.810447 5.425140 -1.536350 5 1 0 -0.444574 5.243340 -1.747972 6 6 0 -0.044821 3.768009 -0.155105 7 1 0 -0.100094 2.748817 -0.523132 8 1 0 0.978355 4.091687 -0.298758 9 6 0 -0.323383 3.780569 1.374071 10 1 0 0.586122 3.469717 1.882817 11 1 0 -0.526456 4.800651 1.682893 12 6 0 -1.433278 2.895751 1.909975 13 6 0 -2.189021 2.052669 1.243743 14 1 0 -1.570161 2.974887 2.975462 15 1 0 -2.920183 1.448035 1.744541 16 1 0 -2.137593 1.945475 0.178090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315329 0.000000 3 H 1.073151 2.098390 0.000000 4 H 1.074624 2.085104 1.823598 0.000000 5 H 2.057355 1.076600 3.034753 2.382265 0.000000 6 C 2.535177 1.522347 2.816557 3.507507 2.207630 7 H 2.974878 2.140034 3.119479 3.941488 2.800276 8 H 3.356077 2.126542 3.807047 4.202946 2.334792 9 C 3.138339 2.606503 2.968506 4.166612 3.449861 10 H 4.179268 3.474649 4.047654 5.201064 4.170216 11 H 3.103680 2.720426 3.002321 3.996264 3.460276 12 C 3.469785 3.435137 2.828179 4.491276 4.457498 13 C 3.455397 3.653239 2.665337 4.414595 4.708910 14 H 4.319217 4.360870 3.603339 5.281903 5.359445 15 H 4.291578 4.658925 3.370947 5.156904 5.721069 16 H 3.019955 3.184760 2.405791 3.937018 4.177553 6 7 8 9 10 6 C 0.000000 7 H 1.085012 0.000000 8 H 1.082725 1.736864 0.000000 9 C 1.554392 2.171117 2.142352 0.000000 10 H 2.154111 2.603686 2.302164 1.087497 0.000000 11 H 2.162535 3.042754 2.587281 1.084978 1.746191 12 C 2.636893 2.778305 3.482059 1.517222 2.099560 13 C 3.081681 2.823134 4.070525 2.546219 3.180859 14 H 3.571576 3.801626 4.296823 2.183582 2.467446 15 H 4.154352 3.845423 5.134449 3.510176 4.049752 16 H 2.795057 2.299669 3.813495 2.844170 3.556407 11 12 13 14 15 11 H 0.000000 12 C 2.121918 0.000000 13 C 3.241663 1.313697 0.000000 14 H 2.468495 1.077155 2.057261 0.000000 15 H 4.119923 2.081859 1.072837 2.380966 0.000000 16 H 3.607246 2.097262 1.072264 3.034297 1.820346 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 -1.604783 1.169878 -0.375790 2 6 0 -1.748797 -0.043454 0.111218 3 1 0 -0.643194 1.619664 -0.532925 4 1 0 -2.457122 1.761499 -0.655647 5 1 0 -2.745833 -0.434079 0.222573 6 6 0 -0.631549 -0.985168 0.538386 7 1 0 -0.280294 -0.697486 1.523835 8 1 0 -1.046465 -1.980237 0.638267 9 6 0 0.578331 -1.084002 -0.432467 10 1 0 1.075911 -2.034001 -0.252007 11 1 0 0.206317 -1.109576 -1.451353 12 6 0 1.655121 -0.018303 -0.350159 13 6 0 1.735249 0.987838 0.490708 14 1 0 2.448756 -0.152256 -1.066025 15 1 0 2.573056 1.657790 0.475819 16 1 0 0.967440 1.207946 1.206091 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3507444 2.5779496 2.0251838 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.3179625306 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.683816581 A.U. after 11 cycles Convg = 0.5864D-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 -0.003818725 0.001383426 0.001954646 2 6 0.001836085 0.001372155 0.002256560 3 1 0.001010794 0.001093166 -0.001041656 4 1 0.000615362 -0.000440428 -0.000235311 5 1 0.000654948 -0.001722141 -0.000685575 6 6 -0.004279974 -0.002370575 0.002254465 7 1 0.001336654 -0.001021173 0.000159093 8 1 0.000513902 0.000572177 -0.000405794 9 6 -0.001909246 0.000945946 -0.001151479 10 1 0.000583756 0.001235270 0.000203225 11 1 0.001420843 0.000959007 -0.000158897 12 6 0.002414587 0.000872336 -0.000723115 13 6 -0.002516357 -0.000805429 -0.002476140 14 1 0.001100192 -0.000149292 0.000265621 15 1 -0.000695343 -0.000120310 0.000086311 16 1 0.001732524 -0.001804137 -0.000301956 ------------------------------------------------------------------- Cartesian Forces: Max 0.004279974 RMS 0.001515265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006865195 RMS 0.001662197 Search for a local minimum. Step number 7 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -6.32D-04 DEPred=-7.31D-04 R= 8.65D-01 SS= 1.41D+00 RLast= 3.73D-01 DXNew= 2.8378D+00 1.1180D+00 Trust test= 8.65D-01 RLast= 3.73D-01 DXMaxT set to 1.69D+00 ITU= 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00220 0.00310 0.00911 0.01373 0.01516 Eigenvalues --- 0.02650 0.03088 0.03208 0.03480 0.03870 Eigenvalues --- 0.05092 0.05243 0.05724 0.06769 0.09757 Eigenvalues --- 0.10394 0.13561 0.15229 0.15944 0.16014 Eigenvalues --- 0.16061 0.16264 0.17302 0.18457 0.22029 Eigenvalues --- 0.24679 0.25925 0.28193 0.29388 0.33773 Eigenvalues --- 0.33873 0.33874 0.34178 0.34767 0.36377 Eigenvalues --- 0.37227 0.37249 0.37419 0.39081 0.51385 Eigenvalues --- 0.61691 0.72443 RFO step: Lambda=-8.39372902D-04 EMin= 2.20123203D-03 Quartic linear search produced a step of 0.01661. Iteration 1 RMS(Cart)= 0.04378984 RMS(Int)= 0.00123392 Iteration 2 RMS(Cart)= 0.00160798 RMS(Int)= 0.00022751 Iteration 3 RMS(Cart)= 0.00000222 RMS(Int)= 0.00022750 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022750 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48561 0.00240 -0.00008 0.00009 -0.00009 2.48553 R2 2.02796 -0.00177 0.00009 -0.00397 -0.00366 2.02430 R3 2.03074 -0.00045 -0.00001 0.00194 0.00193 2.03267 R4 2.03448 -0.00016 -0.00004 0.00119 0.00115 2.03563 R5 2.87682 -0.00048 0.00015 0.00133 0.00116 2.87798 R6 5.03676 0.00004 0.00298 0.12210 0.12543 5.16219 R7 2.05037 0.00084 -0.00006 -0.00222 -0.00227 2.04810 R8 2.04605 0.00071 -0.00007 -0.00197 -0.00204 2.04401 R9 2.93738 -0.00458 0.00033 -0.00135 -0.00117 2.93621 R10 2.05507 0.00023 -0.00004 -0.00236 -0.00240 2.05267 R11 2.05031 0.00059 -0.00005 -0.00222 -0.00227 2.04804 R12 2.86713 -0.00145 0.00025 0.00710 0.00717 2.87430 R13 2.48253 0.00396 -0.00010 0.00233 0.00218 2.48471 R14 2.03553 0.00011 -0.00004 0.00208 0.00203 2.03756 R15 2.02737 0.00058 -0.00002 0.00418 0.00417 2.03154 R16 2.02629 0.00056 -0.00008 0.00392 0.00384 2.03013 A1 2.13998 0.00027 0.00005 0.00307 0.00268 2.14266 A2 2.11464 -0.00065 0.00015 0.00436 0.00458 2.11922 A3 2.02842 0.00038 -0.00020 -0.00703 -0.00714 2.02128 A4 2.06507 -0.00028 -0.00001 0.00453 0.00490 2.06997 A5 2.20702 0.00267 -0.00007 0.00049 -0.00051 2.20651 A6 2.01108 -0.00240 0.00009 -0.00491 -0.00443 2.00664 A7 1.90543 0.00259 -0.00029 0.00307 0.00281 1.90824 A8 1.88931 -0.00116 -0.00002 -0.00893 -0.00857 1.88074 A9 2.02118 -0.00182 0.00013 -0.00093 -0.00151 2.01967 A10 1.85871 -0.00051 0.00022 0.00365 0.00379 1.86250 A11 1.90938 -0.00077 0.00004 0.00462 0.00491 1.91429 A12 1.87283 0.00170 -0.00006 -0.00134 -0.00129 1.87154 A13 1.88393 0.00231 -0.00005 -0.00129 -0.00128 1.88265 A14 1.89775 0.00061 -0.00014 -0.00213 -0.00205 1.89569 A15 2.06448 -0.00687 0.00051 -0.00617 -0.00614 2.05834 A16 1.86724 -0.00140 0.00026 0.00055 0.00073 1.86798 A17 1.85445 0.00157 -0.00030 0.00435 0.00437 1.85882 A18 1.88688 0.00411 -0.00028 0.00532 0.00500 1.89187 A19 2.23441 -0.00137 0.00028 0.00271 0.00265 2.23706 A20 1.98177 -0.00001 -0.00016 -0.00603 -0.00607 1.97571 A21 2.06655 0.00137 -0.00012 0.00374 0.00374 2.07029 A22 2.11416 0.00022 -0.00007 0.00165 0.00154 2.11570 A23 2.14192 -0.00007 0.00017 0.00210 0.00224 2.14416 A24 2.02669 -0.00010 -0.00010 -0.00332 -0.00347 2.02323 D1 -3.12112 0.00020 0.00049 -0.03584 -0.03549 3.12658 D2 0.01326 0.00025 0.00007 -0.01502 -0.01499 -0.00173 D3 0.00171 0.00033 -0.00002 -0.00926 -0.00933 -0.00762 D4 3.13608 0.00038 -0.00044 0.01156 0.01117 -3.13593 D5 1.38696 0.00100 0.00212 0.07086 0.07282 1.45978 D6 -2.87961 0.00115 0.00222 0.07197 0.07414 -2.80547 D7 -0.77670 0.00127 0.00220 0.06287 0.06507 -0.71164 D8 -1.76166 0.00106 0.00171 0.09116 0.09271 -1.66895 D9 0.25496 0.00121 0.00181 0.09226 0.09403 0.34899 D10 2.35786 0.00133 0.00180 0.08316 0.08496 2.44282 D11 -2.74085 0.00152 0.00010 0.03457 0.03441 -2.70645 D12 -0.72109 0.00142 0.00030 0.03342 0.03352 -0.68757 D13 1.43834 0.00231 0.00018 0.03412 0.03388 1.47222 D14 1.38073 0.00004 0.00036 0.02738 0.02773 1.40846 D15 -2.88270 -0.00006 0.00056 0.02623 0.02685 -2.85585 D16 -0.72327 0.00083 0.00044 0.02693 0.02721 -0.69606 D17 -0.62906 0.00012 0.00011 0.02145 0.02145 -0.60761 D18 1.39070 0.00002 0.00031 0.02030 0.02057 1.41126 D19 -2.73306 0.00091 0.00019 0.02100 0.02093 -2.71213 D20 0.04837 0.00110 -0.00075 -0.03948 -0.04033 0.00803 D21 -3.12640 0.00063 -0.00061 -0.02390 -0.02453 3.13226 D22 -2.07073 0.00139 -0.00079 -0.03716 -0.03805 -2.10878 D23 1.03769 0.00092 -0.00065 -0.02158 -0.02225 1.01544 D24 2.21319 0.00030 -0.00080 -0.04244 -0.04345 2.16973 D25 -0.96157 -0.00017 -0.00066 -0.02685 -0.02765 -0.98922 D26 3.09695 0.00007 0.00003 0.01692 0.01703 3.11398 D27 -0.07656 0.00184 -0.00019 0.03386 0.03376 -0.04281 D28 -0.01007 0.00058 -0.00012 0.00084 0.00064 -0.00943 D29 3.09960 0.00235 -0.00033 0.01778 0.01737 3.11697 Item Value Threshold Converged? Maximum Force 0.006865 0.000450 NO RMS Force 0.001662 0.000300 NO Maximum Displacement 0.178162 0.001800 NO RMS Displacement 0.043919 0.001200 NO Predicted change in Energy=-4.379529D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.242379 4.811583 -0.871845 2 6 0 -0.945216 4.644754 -1.011514 3 1 0 -2.811228 4.320285 -0.108604 4 1 0 -2.799522 5.453049 -1.531486 5 1 0 -0.442064 5.161411 -1.811692 6 6 0 -0.049109 3.763272 -0.151636 7 1 0 -0.095750 2.742773 -0.513639 8 1 0 0.970880 4.095862 -0.289341 9 6 0 -0.340225 3.790996 1.374370 10 1 0 0.574055 3.517316 1.893099 11 1 0 -0.576465 4.808550 1.663064 12 6 0 -1.430747 2.875029 1.908463 13 6 0 -2.181516 2.028730 1.238425 14 1 0 -1.562447 2.949005 2.976060 15 1 0 -2.908084 1.412852 1.736932 16 1 0 -2.122883 1.915870 0.171683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315284 0.000000 3 H 1.071214 2.098220 0.000000 4 H 1.075645 2.088579 1.818759 0.000000 5 H 2.060783 1.077210 3.036600 2.391897 0.000000 6 C 2.535368 1.522960 2.818052 3.510570 2.205673 7 H 3.002716 2.141729 3.166452 3.961312 2.766710 8 H 3.343143 2.119962 3.793069 4.195332 2.334386 9 C 3.115329 2.605257 2.930054 4.153861 3.469785 10 H 4.153594 3.466421 4.013940 5.182265 4.178639 11 H 3.033322 2.704842 2.893333 3.944935 3.495211 12 C 3.484121 3.448758 2.839551 4.511428 4.477119 13 C 3.493024 3.665276 2.731712 4.447505 4.705592 14 H 4.328727 4.376904 3.599307 5.302694 5.391899 15 H 4.335926 4.674612 3.445077 5.197840 5.720637 16 H 3.080322 3.199010 2.516663 3.983749 4.158421 6 7 8 9 10 6 C 0.000000 7 H 1.083808 0.000000 8 H 1.081645 1.737486 0.000000 9 C 1.553774 2.173274 2.140064 0.000000 10 H 2.151690 2.615519 2.292429 1.086226 0.000000 11 H 2.159594 3.039170 2.591155 1.083776 1.744677 12 C 2.634750 2.768806 3.476865 1.521015 2.105231 13 C 3.080271 2.816027 4.067519 2.552336 3.199634 14 H 3.568712 3.791007 4.289041 2.183618 2.461793 15 H 4.155106 3.839659 5.133292 3.518653 4.071664 16 H 2.796063 2.294058 3.812647 2.853143 3.577901 11 12 13 14 15 11 H 0.000000 12 C 2.128032 0.000000 13 C 3.237887 1.314850 0.000000 14 H 2.480732 1.078231 2.061439 0.000000 15 H 4.119790 2.085644 1.075042 2.388711 0.000000 16 H 3.603224 2.101296 1.074296 3.040722 1.821970 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 1.616818 -1.154528 -0.400791 2 6 0 1.751397 0.036316 0.141197 3 1 0 0.661666 -1.587388 -0.619460 4 1 0 2.472127 -1.758832 -0.646301 5 1 0 2.744323 0.400715 0.345385 6 6 0 0.625242 0.981102 0.539397 7 1 0 0.259796 0.709401 1.522894 8 1 0 1.043545 1.974773 0.626552 9 6 0 -0.565096 1.068429 -0.455431 10 1 0 -1.044692 2.033223 -0.317417 11 1 0 -0.173551 1.050304 -1.465843 12 6 0 -1.662589 0.020930 -0.347060 13 6 0 -1.752239 -0.977065 0.504291 14 1 0 -2.453820 0.158734 -1.066466 15 1 0 -2.597123 -1.641768 0.496736 16 1 0 -0.993465 -1.190271 1.234302 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3809232 2.5450935 2.0256378 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.1229723503 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.684486293 A.U. after 13 cycles Convg = 0.4877D-08 -V/T = 2.0019 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 -0.003955503 0.001718907 -0.000503202 2 6 0.001408752 -0.000966845 0.000905347 3 1 0.000882770 0.000509586 0.001364629 4 1 0.001589944 -0.000477920 0.000061606 5 1 0.000099779 -0.000930405 0.000291013 6 6 -0.004458802 0.000845589 0.002578520 7 1 0.001289081 -0.001583663 -0.000170567 8 1 0.001738807 0.000118380 -0.000568566 9 6 -0.002962005 -0.002540130 -0.002573890 10 1 0.000796695 0.000753562 0.000893276 11 1 0.000653782 0.001334649 0.000540379 12 6 0.002236704 0.002976797 -0.000378167 13 6 -0.001466593 -0.001751145 -0.002500084 14 1 0.000408474 -0.000535236 -0.000560821 15 1 0.000674235 0.000827540 -0.000337999 16 1 0.001063880 -0.000299666 0.000958526 ------------------------------------------------------------------- Cartesian Forces: Max 0.004458802 RMS 0.001581189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005769905 RMS 0.001505578 Search for a local minimum. Step number 8 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -6.70D-04 DEPred=-4.38D-04 R= 1.53D+00 SS= 1.41D+00 RLast= 2.71D-01 DXNew= 2.8378D+00 8.1180D-01 Trust test= 1.53D+00 RLast= 2.71D-01 DXMaxT set to 1.69D+00 ITU= 1 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00121 0.00281 0.00857 0.01379 0.01558 Eigenvalues --- 0.02667 0.03080 0.03222 0.03485 0.03644 Eigenvalues --- 0.05246 0.05316 0.06278 0.07166 0.09755 Eigenvalues --- 0.10529 0.13566 0.15332 0.15942 0.16014 Eigenvalues --- 0.16064 0.16524 0.17284 0.17784 0.22330 Eigenvalues --- 0.24794 0.26111 0.28376 0.29601 0.33476 Eigenvalues --- 0.33873 0.33874 0.34188 0.34580 0.36351 Eigenvalues --- 0.37233 0.37284 0.37487 0.40906 0.45678 Eigenvalues --- 0.62062 0.62853 RFO step: Lambda=-1.33987863D-03 EMin= 1.20730220D-03 Quartic linear search produced a step of 1.56844. Iteration 1 RMS(Cart)= 0.09856808 RMS(Int)= 0.03137196 Iteration 2 RMS(Cart)= 0.04566561 RMS(Int)= 0.00349837 Iteration 3 RMS(Cart)= 0.00183271 RMS(Int)= 0.00318801 Iteration 4 RMS(Cart)= 0.00003578 RMS(Int)= 0.00318800 Iteration 5 RMS(Cart)= 0.00000055 RMS(Int)= 0.00318800 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48553 0.00193 -0.00013 -0.00106 -0.00305 2.48247 R2 2.02430 -0.00006 -0.00574 0.00439 0.00127 2.02557 R3 2.03267 -0.00115 0.00303 -0.00181 0.00122 2.03389 R4 2.03563 -0.00062 0.00181 -0.00129 0.00052 2.03615 R5 2.87798 -0.00081 0.00182 -0.00076 -0.00335 2.87463 R6 5.16219 -0.00054 0.19673 0.13403 0.33608 5.49827 R7 2.04810 0.00149 -0.00357 0.00336 -0.00021 2.04789 R8 2.04401 0.00175 -0.00320 0.00505 0.00185 2.04587 R9 2.93621 -0.00391 -0.00183 -0.00205 -0.00547 2.93073 R10 2.05267 0.00091 -0.00377 0.00114 -0.00263 2.05004 R11 2.04804 0.00125 -0.00356 0.00225 -0.00132 2.04672 R12 2.87430 -0.00354 0.01124 -0.01161 -0.00349 2.87081 R13 2.48471 0.00167 0.00342 -0.00372 -0.00175 2.48296 R14 2.03756 -0.00064 0.00319 -0.00132 0.00187 2.03943 R15 2.03154 -0.00109 0.00654 -0.00335 0.00318 2.03472 R16 2.03013 -0.00086 0.00602 -0.00331 0.00272 2.03284 A1 2.14266 0.00005 0.00420 -0.01212 -0.01369 2.12897 A2 2.11922 -0.00124 0.00719 0.00056 0.00973 2.12896 A3 2.02128 0.00120 -0.01121 0.01147 0.00224 2.02352 A4 2.06997 -0.00076 0.00768 0.00336 0.01680 2.08677 A5 2.20651 0.00268 -0.00081 0.00472 -0.00804 2.19847 A6 2.00664 -0.00191 -0.00695 -0.00785 -0.00895 1.99769 A7 1.90824 0.00197 0.00441 -0.00766 -0.00295 1.90529 A8 1.88074 -0.00069 -0.01344 -0.00088 -0.00860 1.87214 A9 2.01967 -0.00127 -0.00237 0.01856 0.00629 2.02596 A10 1.86250 -0.00067 0.00594 -0.00695 -0.00222 1.86028 A11 1.91429 -0.00102 0.00770 -0.00263 0.00947 1.92376 A12 1.87154 0.00168 -0.00202 -0.00221 -0.00314 1.86839 A13 1.88265 0.00228 -0.00201 0.00042 -0.00132 1.88132 A14 1.89569 0.00099 -0.00322 0.00109 0.00035 1.89604 A15 2.05834 -0.00577 -0.00963 0.00398 -0.01050 2.04783 A16 1.86798 -0.00125 0.00115 -0.00280 -0.00227 1.86570 A17 1.85882 0.00105 0.00686 0.00338 0.01450 1.87332 A18 1.89187 0.00294 0.00784 -0.00661 -0.00007 1.89180 A19 2.23706 -0.00235 0.00415 -0.00889 -0.00954 2.22752 A20 1.97571 0.00128 -0.00951 0.00483 -0.00246 1.97324 A21 2.07029 0.00106 0.00587 0.00403 0.01211 2.08241 A22 2.11570 0.00007 0.00242 0.00113 0.00337 2.11907 A23 2.14416 -0.00055 0.00351 -0.00370 -0.00037 2.14379 A24 2.02323 0.00050 -0.00543 0.00262 -0.00300 2.02023 D1 3.12658 0.00159 -0.05567 -0.00686 -0.06556 3.06102 D2 -0.00173 0.00103 -0.02351 -0.02845 -0.05350 -0.05523 D3 -0.00762 0.00034 -0.01464 0.00827 -0.00706 -0.01468 D4 -3.13593 -0.00022 0.01752 -0.01331 0.00500 -3.13093 D5 1.45978 0.00135 0.11421 0.17908 0.28986 1.74964 D6 -2.80547 0.00121 0.11628 0.16637 0.28112 -2.52435 D7 -0.71164 0.00204 0.10205 0.17490 0.27476 -0.43688 D8 -1.66895 0.00080 0.14541 0.15810 0.30122 -1.36773 D9 0.34899 0.00066 0.14748 0.14540 0.29247 0.64146 D10 2.44282 0.00149 0.13325 0.15393 0.28611 2.72893 D11 -2.70645 0.00074 0.05396 -0.00146 0.04904 -2.65740 D12 -0.68757 0.00099 0.05258 -0.00396 0.04585 -0.64172 D13 1.47222 0.00147 0.05314 -0.00901 0.03816 1.51039 D14 1.40846 -0.00011 0.04350 -0.00310 0.04023 1.44870 D15 -2.85585 0.00014 0.04211 -0.00560 0.03705 -2.81880 D16 -0.69606 0.00062 0.04268 -0.01064 0.02936 -0.66670 D17 -0.60761 0.00028 0.03364 0.00766 0.03970 -0.56791 D18 1.41126 0.00053 0.03226 0.00516 0.03652 1.44778 D19 -2.71213 0.00102 0.03282 0.00011 0.02883 -2.68330 D20 0.00803 0.00104 -0.06326 -0.03577 -0.10059 -0.09256 D21 3.13226 0.00039 -0.03847 -0.03824 -0.07677 3.05549 D22 -2.10878 0.00106 -0.05969 -0.04169 -0.10334 -2.21212 D23 1.01544 0.00040 -0.03490 -0.04415 -0.07952 0.93593 D24 2.16973 0.00056 -0.06816 -0.03697 -0.10803 2.06170 D25 -0.98922 -0.00009 -0.04337 -0.03943 -0.08422 -1.07344 D26 3.11398 -0.00019 0.02671 0.00562 0.03326 -3.13595 D27 -0.04281 0.00056 0.05294 0.00976 0.06364 0.02083 D28 -0.00943 0.00049 0.00100 0.00820 0.00826 -0.00117 D29 3.11697 0.00125 0.02724 0.01234 0.03864 -3.12757 Item Value Threshold Converged? Maximum Force 0.005770 0.000450 NO RMS Force 0.001506 0.000300 NO Maximum Displacement 0.579967 0.001800 NO RMS Displacement 0.140201 0.001200 NO Predicted change in Energy=-9.716115D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.196017 4.931682 -0.801277 2 6 0 -0.956035 4.577625 -1.051906 3 1 0 -2.708296 4.616040 0.085784 4 1 0 -2.777497 5.505975 -1.501613 5 1 0 -0.503310 4.854506 -1.989644 6 6 0 -0.058537 3.758459 -0.136769 7 1 0 -0.043875 2.730604 -0.479838 8 1 0 0.949148 4.137116 -0.251961 9 6 0 -0.395006 3.813920 1.376152 10 1 0 0.523421 3.639645 1.926596 11 1 0 -0.723421 4.816510 1.621134 12 6 0 -1.428661 2.830164 1.897355 13 6 0 -2.155533 1.985999 1.200622 14 1 0 -1.548060 2.870730 2.969182 15 1 0 -2.867252 1.332820 1.676175 16 1 0 -2.073768 1.889542 0.132346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.313669 0.000000 3 H 1.071885 2.089553 0.000000 4 H 1.076290 2.093273 1.821154 0.000000 5 H 2.069645 1.077486 3.037471 2.415474 0.000000 6 C 2.527221 1.521188 2.793957 3.508469 2.198247 7 H 3.095122 2.137939 3.312693 4.027331 2.646045 8 H 3.290159 2.112743 3.704097 4.162125 2.375673 9 C 3.038788 2.606428 2.767627 4.101322 3.524647 10 H 4.062757 3.455441 3.845248 5.111933 4.226937 11 H 2.837231 2.693756 2.517383 3.800807 3.617680 12 C 3.505400 3.460511 2.847562 4.531258 4.479174 13 C 3.561781 3.637197 2.909558 4.480975 4.597387 14 H 4.345542 4.408303 3.564581 5.333295 5.442135 15 H 4.420422 4.650154 3.651595 5.246104 5.606133 16 H 3.184527 3.142860 2.799747 4.030340 3.969911 6 7 8 9 10 6 C 0.000000 7 H 1.083696 0.000000 8 H 1.082626 1.736750 0.000000 9 C 1.550877 2.177513 2.135874 0.000000 10 H 2.147153 2.634218 2.274825 1.084836 0.000000 11 H 2.156795 3.037576 2.601451 1.083079 1.741533 12 C 2.622333 2.752923 3.461453 1.519168 2.113466 13 C 3.054115 2.799549 4.046769 2.543927 3.230848 14 H 3.557201 3.765361 4.267968 2.181029 2.443206 15 H 4.130299 3.817545 5.113384 3.515377 4.108627 16 H 2.761599 2.280925 3.786463 2.840516 3.609375 11 12 13 14 15 11 H 0.000000 12 C 2.125849 0.000000 13 C 3.199933 1.313923 0.000000 14 H 2.506656 1.079220 2.068714 0.000000 15 H 4.090860 2.088182 1.076726 2.403602 0.000000 16 H 3.550644 2.101473 1.075733 3.047415 1.822900 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 1.651227 -1.083772 -0.482009 2 6 0 1.736349 0.008680 0.242579 3 1 0 0.723455 -1.412836 -0.906145 4 1 0 2.495686 -1.733155 -0.635606 5 1 0 2.672050 0.263618 0.712098 6 6 0 0.602294 0.981205 0.529155 7 1 0 0.206257 0.784335 1.518495 8 1 0 1.031142 1.974792 0.560019 9 6 0 -0.547027 1.014092 -0.511614 10 1 0 -0.988077 2.004924 -0.487205 11 1 0 -0.123157 0.882444 -1.499572 12 6 0 -1.675333 0.011996 -0.336686 13 6 0 -1.756832 -0.958352 0.545458 14 1 0 -2.477124 0.150190 -1.045734 15 1 0 -2.607070 -1.618232 0.576948 16 1 0 -0.997240 -1.139173 1.285408 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4701553 2.4940759 2.0611371 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.4736148189 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.685891447 A.U. after 13 cycles Convg = 0.3103D-08 -V/T = 2.0019 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 -0.006222865 -0.000903472 -0.002147800 2 6 0.002277373 -0.003867740 0.000962037 3 1 0.000809334 0.002660195 0.002186144 4 1 0.002238945 -0.000605279 0.000611364 5 1 -0.000282818 0.001041095 0.001055550 6 6 -0.002089004 0.003553616 0.001616151 7 1 0.001160221 -0.001812236 0.000284829 8 1 0.002161488 0.000016178 -0.001139509 9 6 -0.002090019 -0.004563083 -0.004332717 10 1 0.000711710 0.000004829 0.001504974 11 1 0.000533528 0.002071334 0.001033292 12 6 0.002197538 0.005213881 0.001387005 13 6 -0.001320290 -0.005359315 -0.002776974 14 1 -0.001232599 -0.000776156 -0.001563949 15 1 0.001824971 0.001448782 -0.000504410 16 1 -0.000677514 0.001877371 0.001824014 ------------------------------------------------------------------- Cartesian Forces: Max 0.006222865 RMS 0.002318882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004659716 RMS 0.001607982 Search for a local minimum. Step number 9 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -1.41D-03 DEPred=-9.72D-04 R= 1.45D+00 SS= 1.41D+00 RLast= 8.31D-01 DXNew= 2.8378D+00 2.4930D+00 Trust test= 1.45D+00 RLast= 8.31D-01 DXMaxT set to 2.49D+00 ITU= 1 1 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00096 0.00277 0.00830 0.01413 0.01557 Eigenvalues --- 0.02780 0.03083 0.03229 0.03455 0.03568 Eigenvalues --- 0.05260 0.05332 0.06554 0.08100 0.09829 Eigenvalues --- 0.10588 0.13516 0.15120 0.15946 0.16016 Eigenvalues --- 0.16079 0.16796 0.17034 0.18538 0.22355 Eigenvalues --- 0.24753 0.26072 0.28397 0.29715 0.32821 Eigenvalues --- 0.33870 0.33887 0.34122 0.34563 0.36235 Eigenvalues --- 0.37241 0.37281 0.37506 0.39538 0.41558 Eigenvalues --- 0.61717 0.62532 RFO step: Lambda=-9.86143661D-04 EMin= 9.57035860D-04 Quartic linear search produced a step of 0.22809. Iteration 1 RMS(Cart)= 0.08231877 RMS(Int)= 0.00490138 Iteration 2 RMS(Cart)= 0.00629297 RMS(Int)= 0.00166427 Iteration 3 RMS(Cart)= 0.00006279 RMS(Int)= 0.00166411 Iteration 4 RMS(Cart)= 0.00000024 RMS(Int)= 0.00166411 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48247 0.00357 -0.00070 0.00470 0.00282 2.48529 R2 2.02557 0.00045 0.00029 0.00021 0.00158 2.02715 R3 2.03389 -0.00193 0.00028 -0.00230 -0.00202 2.03187 R4 2.03615 -0.00077 0.00012 0.00004 0.00016 2.03631 R5 2.87463 -0.00149 -0.00076 -0.00283 -0.00583 2.86880 R6 5.49827 -0.00038 0.07666 0.12793 0.20752 5.70579 R7 2.04789 0.00164 -0.00005 0.00267 0.00263 2.05051 R8 2.04587 0.00214 0.00042 0.00404 0.00446 2.05033 R9 2.93073 -0.00322 -0.00125 -0.00983 -0.01176 2.91897 R10 2.05004 0.00137 -0.00060 0.00051 -0.00009 2.04995 R11 2.04672 0.00199 -0.00030 0.00300 0.00269 2.04942 R12 2.87081 -0.00243 -0.00080 -0.00264 -0.00520 2.86561 R13 2.48296 0.00228 -0.00040 0.00432 0.00292 2.48588 R14 2.03943 -0.00145 0.00043 -0.00111 -0.00068 2.03875 R15 2.03472 -0.00231 0.00073 -0.00183 -0.00111 2.03361 R16 2.03284 -0.00203 0.00062 -0.00189 -0.00127 2.03157 A1 2.12897 0.00139 -0.00312 0.00325 -0.00281 2.12616 A2 2.12896 -0.00197 0.00222 -0.00444 -0.00096 2.12800 A3 2.02352 0.00076 0.00051 0.00230 0.00407 2.02760 A4 2.08677 -0.00164 0.00383 -0.00146 0.00527 2.09204 A5 2.19847 0.00247 -0.00183 0.01107 0.00334 2.20181 A6 1.99769 -0.00081 -0.00204 -0.00937 -0.00847 1.98922 A7 1.90529 0.00157 -0.00067 0.00248 0.00189 1.90718 A8 1.87214 0.00044 -0.00196 -0.00250 -0.00148 1.87066 A9 2.02596 -0.00235 0.00144 0.00410 0.00055 2.02651 A10 1.86028 -0.00087 -0.00051 -0.00760 -0.00870 1.85158 A11 1.92376 -0.00102 0.00216 -0.00654 -0.00186 1.92190 A12 1.86839 0.00236 -0.00072 0.00923 0.00878 1.87717 A13 1.88132 0.00206 -0.00030 0.00470 0.00440 1.88573 A14 1.89604 0.00126 0.00008 0.00215 0.00346 1.89951 A15 2.04783 -0.00466 -0.00240 -0.01163 -0.01608 2.03175 A16 1.86570 -0.00114 -0.00052 -0.00942 -0.01022 1.85548 A17 1.87332 0.00092 0.00331 0.00522 0.01071 1.88403 A18 1.89180 0.00174 -0.00002 0.00866 0.00776 1.89956 A19 2.22752 -0.00190 -0.00218 -0.00661 -0.01123 2.21628 A20 1.97324 0.00247 -0.00056 0.00719 0.00782 1.98106 A21 2.08241 -0.00057 0.00276 -0.00059 0.00335 2.08576 A22 2.11907 -0.00018 0.00077 0.00092 0.00166 2.12073 A23 2.14379 -0.00075 -0.00008 -0.00297 -0.00309 2.14070 A24 2.02023 0.00094 -0.00068 0.00208 0.00136 2.02159 D1 3.06102 0.00356 -0.01495 0.02202 0.00509 3.06611 D2 -0.05523 0.00270 -0.01220 0.00989 -0.00346 -0.05869 D3 -0.01468 0.00004 -0.00161 0.00094 -0.00105 -0.01573 D4 -3.13093 -0.00082 0.00114 -0.01118 -0.00960 -3.14052 D5 1.74964 0.00068 0.06611 0.10535 0.16941 1.91905 D6 -2.52435 0.00069 0.06412 0.09636 0.15938 -2.36497 D7 -0.43688 0.00254 0.06267 0.10895 0.16990 -0.26698 D8 -1.36773 -0.00013 0.06870 0.09368 0.16113 -1.20660 D9 0.64146 -0.00013 0.06671 0.08469 0.15111 0.79257 D10 2.72893 0.00173 0.06526 0.09728 0.16163 2.89056 D11 -2.65740 -0.00091 0.01119 -0.04228 -0.03285 -2.69026 D12 -0.64172 -0.00051 0.01046 -0.04977 -0.04076 -0.68248 D13 1.51039 -0.00056 0.00870 -0.04492 -0.03936 1.47103 D14 1.44870 -0.00034 0.00918 -0.04333 -0.03428 1.41442 D15 -2.81880 0.00006 0.00845 -0.05081 -0.04219 -2.86099 D16 -0.66670 0.00001 0.00670 -0.04596 -0.04078 -0.70748 D17 -0.56791 -0.00009 0.00906 -0.03608 -0.02787 -0.59578 D18 1.44778 0.00031 0.00833 -0.04356 -0.03578 1.41200 D19 -2.68330 0.00026 0.00657 -0.03871 -0.03438 -2.71768 D20 -0.09256 0.00051 -0.02294 0.03160 0.00773 -0.08483 D21 3.05549 0.00011 -0.01751 0.03221 0.01465 3.07013 D22 -2.21212 0.00025 -0.02357 0.02919 0.00449 -2.20763 D23 0.93593 -0.00016 -0.01814 0.02980 0.01141 0.94733 D24 2.06170 0.00023 -0.02464 0.03316 0.00694 2.06864 D25 -1.07344 -0.00018 -0.01921 0.03377 0.01386 -1.05958 D26 -3.13595 -0.00043 0.00759 0.00222 0.01029 -3.12566 D27 0.02083 -0.00156 0.01451 0.00016 0.01516 0.03599 D28 -0.00117 0.00001 0.00189 0.00160 0.00301 0.00184 D29 -3.12757 -0.00113 0.00881 -0.00045 0.00788 -3.11970 Item Value Threshold Converged? Maximum Force 0.004660 0.000450 NO RMS Force 0.001608 0.000300 NO Maximum Displacement 0.374615 0.001800 NO RMS Displacement 0.083890 0.001200 NO Predicted change in Energy=-7.534239D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.182344 4.975611 -0.757181 2 6 0 -0.986420 4.516668 -1.055147 3 1 0 -2.635468 4.795310 0.198279 4 1 0 -2.782916 5.505665 -1.474436 5 1 0 -0.589972 4.656268 -2.047364 6 6 0 -0.060327 3.757548 -0.122022 7 1 0 0.005161 2.723810 -0.445298 8 1 0 0.933247 4.175158 -0.246960 9 6 0 -0.407470 3.822957 1.381696 10 1 0 0.506730 3.667798 1.944657 11 1 0 -0.745296 4.825637 1.619725 12 6 0 -1.437644 2.828003 1.880020 13 6 0 -2.130669 1.976490 1.155382 14 1 0 -1.593179 2.867543 2.946879 15 1 0 -2.853674 1.316151 1.601807 16 1 0 -2.002456 1.880720 0.092299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315160 0.000000 3 H 1.072723 2.089995 0.000000 4 H 1.075220 2.093159 1.823272 0.000000 5 H 2.074175 1.077569 3.040773 2.420480 0.000000 6 C 2.527857 1.518103 2.794798 3.506769 2.189786 7 H 3.154847 2.137637 3.417342 4.070775 2.579766 8 H 3.256986 2.110668 3.649459 4.133619 2.406890 9 C 3.008917 2.598966 2.703687 4.078203 3.533578 10 H 4.030065 3.456718 3.767562 5.088194 4.256297 11 H 2.781597 2.703432 2.365202 3.766718 3.674283 12 C 3.481613 3.416197 2.851899 4.498000 4.414233 13 C 3.557428 3.556438 3.019373 4.449320 4.451129 14 H 4.302455 4.370810 3.515317 5.284239 5.398928 15 H 4.405355 4.559534 3.757931 5.198105 5.440329 16 H 3.214393 3.049128 2.984421 4.025419 3.778483 6 7 8 9 10 6 C 0.000000 7 H 1.085085 0.000000 8 H 1.084986 1.734097 0.000000 9 C 1.544654 2.171703 2.138712 0.000000 10 H 2.144940 2.618123 2.289654 1.084786 0.000000 11 H 2.154920 3.040589 2.593288 1.084505 1.736012 12 C 2.601775 2.738548 3.458322 1.516416 2.118968 13 C 3.015004 2.771721 4.023467 2.535759 3.230999 14 H 3.543994 3.752627 4.277065 2.183693 2.460584 15 H 4.090819 3.787490 5.092409 3.509478 4.115836 16 H 2.709295 2.242841 3.741375 2.824678 3.594564 11 12 13 14 15 11 H 0.000000 12 C 2.130173 0.000000 13 C 3.201955 1.315470 0.000000 14 H 2.512841 1.078861 2.071795 0.000000 15 H 4.094151 2.090034 1.076140 2.409333 0.000000 16 H 3.547677 2.100549 1.075061 3.047942 1.822615 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 1.662581 -1.037290 -0.527121 2 6 0 1.695962 -0.012378 0.296339 3 1 0 0.782194 -1.283390 -1.088448 4 1 0 2.496717 -1.707056 -0.635416 5 1 0 2.572995 0.165264 0.896681 6 6 0 0.578434 0.989282 0.525348 7 1 0 0.161340 0.840286 1.515926 8 1 0 1.029377 1.976078 0.534304 9 6 0 -0.549708 1.002159 -0.529680 10 1 0 -0.997354 1.990275 -0.530906 11 1 0 -0.111719 0.864975 -1.512276 12 6 0 -1.659993 -0.013570 -0.342386 13 6 0 -1.720952 -0.960380 0.568820 14 1 0 -2.456934 0.082211 -1.063255 15 1 0 -2.548977 -1.646335 0.612615 16 1 0 -0.965580 -1.089249 1.322851 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4363600 2.5215059 2.1152166 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.1818920400 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.686744351 A.U. after 11 cycles Convg = 0.4848D-08 -V/T = 2.0019 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 -0.003332197 -0.001666520 -0.001244531 2 6 0.000471021 -0.003516529 0.000775958 3 1 0.000648451 0.002531466 0.000500970 4 1 0.001597443 -0.000442757 0.000310696 5 1 -0.000777490 0.001687408 0.000685009 6 6 0.000517912 0.002936686 0.000217693 7 1 0.000562294 -0.000794366 0.000318296 8 1 0.001141206 0.000334194 -0.000577202 9 6 -0.000546200 -0.003081969 -0.003270560 10 1 0.000756753 -0.000997060 0.001414254 11 1 0.000015533 0.001002298 0.000851625 12 6 -0.000255397 0.003908790 0.000907589 13 6 0.000389275 -0.004399925 -0.000864808 14 1 -0.001328023 -0.000727736 -0.001504558 15 1 0.001789846 0.001095063 -0.000129868 16 1 -0.001650427 0.002130957 0.001609438 ------------------------------------------------------------------- Cartesian Forces: Max 0.004399925 RMS 0.001678596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002255340 RMS 0.001005509 Search for a local minimum. Step number 10 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -8.53D-04 DEPred=-7.53D-04 R= 1.13D+00 SS= 1.41D+00 RLast= 4.64D-01 DXNew= 4.1927D+00 1.3931D+00 Trust test= 1.13D+00 RLast= 4.64D-01 DXMaxT set to 2.49D+00 ITU= 1 1 1 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00136 0.00218 0.00881 0.01336 0.01584 Eigenvalues --- 0.02755 0.03089 0.03259 0.03483 0.03758 Eigenvalues --- 0.05098 0.05260 0.06498 0.07542 0.09860 Eigenvalues --- 0.10323 0.13357 0.15163 0.15960 0.16004 Eigenvalues --- 0.16055 0.16420 0.17193 0.18539 0.21917 Eigenvalues --- 0.24217 0.26116 0.28151 0.28629 0.31935 Eigenvalues --- 0.33805 0.33885 0.33896 0.34341 0.35698 Eigenvalues --- 0.36646 0.37249 0.37332 0.38002 0.41360 Eigenvalues --- 0.62105 0.62440 RFO step: Lambda=-9.50089512D-04 EMin= 1.36464826D-03 Quartic linear search produced a step of 0.49567. Iteration 1 RMS(Cart)= 0.05811501 RMS(Int)= 0.00228462 Iteration 2 RMS(Cart)= 0.00268814 RMS(Int)= 0.00087496 Iteration 3 RMS(Cart)= 0.00002189 RMS(Int)= 0.00087495 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00087495 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48529 0.00088 0.00140 0.00187 0.00257 2.48786 R2 2.02715 -0.00011 0.00078 -0.00276 -0.00155 2.02560 R3 2.03187 -0.00132 -0.00100 -0.00440 -0.00541 2.02646 R4 2.03631 -0.00070 0.00008 -0.00237 -0.00229 2.03402 R5 2.86880 -0.00078 -0.00289 -0.00132 -0.00535 2.86345 R6 5.70579 0.00038 0.10286 0.01626 0.12072 5.82651 R7 2.05051 0.00070 0.00130 0.00339 0.00469 2.05521 R8 2.05033 0.00124 0.00221 0.00417 0.00638 2.05671 R9 2.91897 -0.00091 -0.00583 -0.00658 -0.01274 2.90623 R10 2.04995 0.00151 -0.00005 0.00503 0.00499 2.05494 R11 2.04942 0.00111 0.00134 0.00411 0.00545 2.05486 R12 2.86561 -0.00082 -0.00258 -0.00337 -0.00688 2.85873 R13 2.48588 0.00001 0.00145 0.00157 0.00241 2.48828 R14 2.03875 -0.00132 -0.00034 -0.00429 -0.00462 2.03413 R15 2.03361 -0.00193 -0.00055 -0.00546 -0.00601 2.02760 R16 2.03157 -0.00198 -0.00063 -0.00689 -0.00752 2.02405 A1 2.12616 0.00120 -0.00139 0.00789 0.00485 2.13101 A2 2.12800 -0.00155 -0.00048 -0.01171 -0.01164 2.11636 A3 2.02760 0.00046 0.00202 0.00542 0.00799 2.03558 A4 2.09204 -0.00206 0.00261 -0.01735 -0.01331 2.07874 A5 2.20181 0.00154 0.00165 0.01907 0.01774 2.21955 A6 1.98922 0.00053 -0.00420 -0.00154 -0.00432 1.98490 A7 1.90718 0.00026 0.00094 0.00388 0.00483 1.91201 A8 1.87066 0.00089 -0.00073 0.00029 0.00111 1.87177 A9 2.02651 -0.00137 0.00027 0.00403 0.00174 2.02825 A10 1.85158 -0.00036 -0.00431 -0.00505 -0.00966 1.84193 A11 1.92190 -0.00032 -0.00092 -0.00821 -0.00774 1.91416 A12 1.87717 0.00103 0.00435 0.00446 0.00885 1.88602 A13 1.88573 0.00049 0.00218 0.00222 0.00437 1.89009 A14 1.89951 0.00072 0.00172 0.00379 0.00615 1.90566 A15 2.03175 -0.00043 -0.00797 0.00339 -0.00560 2.02615 A16 1.85548 -0.00018 -0.00507 -0.00641 -0.01162 1.84387 A17 1.88403 -0.00003 0.00531 -0.00780 -0.00133 1.88270 A18 1.89956 -0.00056 0.00385 0.00372 0.00706 1.90662 A19 2.21628 0.00006 -0.00557 0.00395 -0.00295 2.21334 A20 1.98106 0.00156 0.00388 0.00783 0.01213 1.99319 A21 2.08576 -0.00161 0.00166 -0.01136 -0.00926 2.07650 A22 2.12073 -0.00064 0.00082 -0.00525 -0.00448 2.11625 A23 2.14070 -0.00007 -0.00153 0.00129 -0.00029 2.14042 A24 2.02159 0.00073 0.00068 0.00430 0.00493 2.02652 D1 3.06611 0.00226 0.00252 0.04266 0.04398 3.11008 D2 -0.05869 0.00176 -0.00171 0.02911 0.02672 -0.03196 D3 -0.01573 -0.00005 -0.00052 0.00911 0.00833 -0.00740 D4 -3.14052 -0.00055 -0.00476 -0.00443 -0.00892 3.13374 D5 1.91905 -0.00009 0.08397 0.02104 0.10389 2.02293 D6 -2.36497 0.00008 0.07900 0.01722 0.09557 -2.26940 D7 -0.26698 0.00119 0.08422 0.02577 0.10895 -0.15803 D8 -1.20660 -0.00054 0.07987 0.00833 0.08750 -1.11909 D9 0.79257 -0.00037 0.07490 0.00451 0.07918 0.87175 D10 2.89056 0.00074 0.08011 0.01306 0.09257 2.98313 D11 -2.69026 -0.00149 -0.01628 -0.07518 -0.09239 -2.78264 D12 -0.68248 -0.00107 -0.02020 -0.07958 -0.10056 -0.78304 D13 1.47103 -0.00154 -0.01951 -0.06902 -0.09020 1.38083 D14 1.41442 -0.00049 -0.01699 -0.07665 -0.09374 1.32068 D15 -2.86099 -0.00007 -0.02091 -0.08106 -0.10191 -2.96290 D16 -0.70748 -0.00054 -0.02022 -0.07049 -0.09155 -0.79904 D17 -0.59578 -0.00046 -0.01381 -0.06885 -0.08311 -0.67889 D18 1.41200 -0.00004 -0.01773 -0.07325 -0.09128 1.32072 D19 -2.71768 -0.00051 -0.01704 -0.06268 -0.08093 -2.79860 D20 -0.08483 -0.00010 0.00383 0.06752 0.07089 -0.01394 D21 3.07013 -0.00033 0.00726 0.03072 0.03787 3.10800 D22 -2.20763 -0.00042 0.00222 0.06839 0.07005 -2.13759 D23 0.94733 -0.00066 0.00565 0.03159 0.03703 0.98436 D24 2.06864 0.00010 0.00344 0.07812 0.08078 2.14942 D25 -1.05958 -0.00014 0.00687 0.04133 0.04776 -1.01182 D26 -3.12566 -0.00058 0.00510 -0.03552 -0.03005 3.12747 D27 0.03599 -0.00219 0.00751 -0.05659 -0.04871 -0.01272 D28 0.00184 -0.00030 0.00149 0.00340 0.00452 0.00636 D29 -3.11970 -0.00192 0.00390 -0.01767 -0.01413 -3.13383 Item Value Threshold Converged? Maximum Force 0.002255 0.000450 NO RMS Force 0.001006 0.000300 NO Maximum Displacement 0.208751 0.001800 NO RMS Displacement 0.058021 0.001200 NO Predicted change in Energy=-6.947176D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.194666 4.974414 -0.736048 2 6 0 -1.017402 4.470925 -1.042270 3 1 0 -2.605931 4.901688 0.251143 4 1 0 -2.800816 5.461296 -1.474616 5 1 0 -0.663639 4.545802 -2.056068 6 6 0 -0.051646 3.768100 -0.109855 7 1 0 0.069322 2.733753 -0.423380 8 1 0 0.923974 4.230419 -0.247546 9 6 0 -0.395837 3.818151 1.388209 10 1 0 0.511722 3.620677 1.953748 11 1 0 -0.692102 4.830290 1.653186 12 6 0 -1.456910 2.848506 1.859795 13 6 0 -2.120087 1.983768 1.120715 14 1 0 -1.650630 2.886681 2.917946 15 1 0 -2.849120 1.325805 1.552963 16 1 0 -1.968930 1.891064 0.064415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316519 0.000000 3 H 1.071902 2.093298 0.000000 4 H 1.072359 2.085263 1.824660 0.000000 5 H 2.066447 1.076356 3.036836 2.396610 0.000000 6 C 2.537686 1.515271 2.817750 3.505342 2.183369 7 H 3.200620 2.140504 3.508832 4.096618 2.546845 8 H 3.243159 2.111486 3.627606 4.110331 2.427083 9 C 3.014166 2.592235 2.711362 4.084068 3.530472 10 H 4.048721 3.469476 3.776190 5.110231 4.279714 11 H 2.826113 2.738694 2.373513 3.824655 3.720257 12 C 3.435429 3.353713 2.850187 4.444215 4.340977 13 C 3.520951 3.475682 3.083255 4.392304 4.333268 14 H 4.243381 4.312089 3.476304 5.219786 5.335508 15 H 4.356631 4.470146 3.813243 5.125510 5.307524 16 H 3.193547 2.964091 3.082936 3.975827 3.639761 6 7 8 9 10 6 C 0.000000 7 H 1.087568 0.000000 8 H 1.088362 1.732442 0.000000 9 C 1.537910 2.161977 2.141859 0.000000 10 H 2.144195 2.575478 2.321084 1.087425 0.000000 11 H 2.155632 3.047517 2.565995 1.087387 1.732828 12 C 2.588425 2.748717 3.466869 1.512773 2.116740 13 C 2.996096 2.782125 4.023169 2.531709 3.209335 14 H 3.535708 3.761128 4.295877 2.186833 2.478749 15 H 4.068861 3.795465 5.090664 3.501076 4.089294 16 H 2.688794 2.258880 3.733469 2.817927 3.565778 11 12 13 14 15 11 H 0.000000 12 C 2.134265 0.000000 13 C 3.228831 1.316743 0.000000 14 H 2.509185 1.076414 2.065352 0.000000 15 H 4.116332 2.085908 1.072960 2.394972 0.000000 16 H 3.576805 2.098154 1.071080 3.038948 1.819348 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 1.656718 -1.021631 -0.546092 2 6 0 1.655266 -0.025883 0.315132 3 1 0 0.827571 -1.211838 -1.198251 4 1 0 2.485777 -1.698519 -0.612693 5 1 0 2.501617 0.103309 0.967467 6 6 0 0.567154 1.009385 0.515828 7 1 0 0.147811 0.907773 1.514142 8 1 0 1.044906 1.987129 0.498481 9 6 0 -0.566138 1.013955 -0.523785 10 1 0 -1.053847 1.985384 -0.492811 11 1 0 -0.137660 0.932562 -1.519874 12 6 0 -1.631518 -0.046078 -0.351226 13 6 0 -1.678091 -0.973294 0.582538 14 1 0 -2.426402 0.005216 -1.075240 15 1 0 -2.487064 -1.676621 0.628766 16 1 0 -0.923048 -1.073120 1.335636 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3421873 2.5805789 2.1568161 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7710520659 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.687475950 A.U. after 11 cycles Convg = 0.3327D-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 0.001953521 -0.001343823 0.000920588 2 6 -0.000812724 -0.001925810 -0.000447651 3 1 -0.000489263 0.000751332 -0.000084458 4 1 -0.000441603 0.000535196 -0.000375172 5 1 -0.000277567 0.000541657 -0.000671434 6 6 0.002792406 0.001321671 -0.000837149 7 1 -0.000674294 0.000746698 -0.000080833 8 1 -0.000774297 0.000320877 0.000373918 9 6 0.000492379 0.001322136 0.000542817 10 1 -0.000133322 -0.001253012 0.000089812 11 1 -0.000404362 -0.000607280 -0.000298623 12 6 -0.000783985 -0.001091945 -0.000626775 13 6 0.001197536 -0.000329615 0.001649425 14 1 -0.000681342 0.000398506 0.000316784 15 1 -0.000155727 -0.000283822 0.000407146 16 1 -0.000807357 0.000897233 -0.000878398 ------------------------------------------------------------------- Cartesian Forces: Max 0.002792406 RMS 0.000908157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002104089 RMS 0.000639761 Search for a local minimum. Step number 11 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 10 11 DE= -7.32D-04 DEPred=-6.95D-04 R= 1.05D+00 SS= 1.41D+00 RLast= 4.18D-01 DXNew= 4.1927D+00 1.2546D+00 Trust test= 1.05D+00 RLast= 4.18D-01 DXMaxT set to 2.49D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00121 0.00231 0.00879 0.01373 0.01599 Eigenvalues --- 0.02754 0.03073 0.03258 0.03459 0.03745 Eigenvalues --- 0.05066 0.05315 0.05607 0.07865 0.09897 Eigenvalues --- 0.10179 0.13507 0.15375 0.15855 0.15996 Eigenvalues --- 0.16081 0.16181 0.17076 0.18693 0.22107 Eigenvalues --- 0.24227 0.26109 0.28180 0.29089 0.33211 Eigenvalues --- 0.33848 0.33877 0.33999 0.34485 0.36155 Eigenvalues --- 0.36907 0.37248 0.37335 0.38960 0.41274 Eigenvalues --- 0.62030 0.62773 RFO step: Lambda=-3.54362083D-04 EMin= 1.20576530D-03 Quartic linear search produced a step of 0.26005. Iteration 1 RMS(Cart)= 0.05437825 RMS(Int)= 0.00212381 Iteration 2 RMS(Cart)= 0.00271719 RMS(Int)= 0.00048075 Iteration 3 RMS(Cart)= 0.00000963 RMS(Int)= 0.00048074 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00048074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48786 -0.00092 0.00067 -0.00250 -0.00226 2.48561 R2 2.02560 0.00011 -0.00040 0.00036 0.00012 2.02572 R3 2.02646 0.00075 -0.00141 0.00307 0.00166 2.02812 R4 2.03402 0.00058 -0.00060 0.00213 0.00154 2.03556 R5 2.86345 -0.00036 -0.00139 -0.00255 -0.00454 2.85891 R6 5.82651 0.00020 0.03139 0.11018 0.14248 5.96899 R7 2.05521 -0.00076 0.00122 -0.00110 0.00012 2.05532 R8 2.05671 -0.00061 0.00166 -0.00154 0.00012 2.05683 R9 2.90623 0.00138 -0.00331 0.00248 -0.00101 2.90522 R10 2.05494 0.00016 0.00130 0.00012 0.00142 2.05636 R11 2.05486 -0.00053 0.00142 -0.00128 0.00013 2.05500 R12 2.85873 0.00128 -0.00179 0.00252 0.00018 2.85891 R13 2.48828 -0.00104 0.00063 -0.00160 -0.00134 2.48694 R14 2.03413 0.00045 -0.00120 0.00215 0.00095 2.03508 R15 2.02760 0.00044 -0.00156 0.00230 0.00073 2.02834 R16 2.02405 0.00067 -0.00196 0.00249 0.00053 2.02458 A1 2.13101 0.00080 0.00126 0.00223 0.00259 2.13360 A2 2.11636 -0.00025 -0.00303 0.00036 -0.00235 2.11401 A3 2.03558 -0.00054 0.00208 -0.00311 -0.00071 2.03487 A4 2.07874 -0.00022 -0.00346 -0.00053 -0.00325 2.07548 A5 2.21955 -0.00091 0.00461 -0.00334 -0.00024 2.21931 A6 1.98490 0.00113 -0.00112 0.00387 0.00348 1.98838 A7 1.91201 -0.00078 0.00126 -0.00842 -0.00719 1.90482 A8 1.87177 0.00032 0.00029 0.00110 0.00226 1.87403 A9 2.02825 0.00020 0.00045 0.00302 0.00208 2.03033 A10 1.84193 0.00036 -0.00251 0.00747 0.00480 1.84673 A11 1.91416 0.00011 -0.00201 -0.00075 -0.00198 1.91218 A12 1.88602 -0.00017 0.00230 -0.00165 0.00063 1.88665 A13 1.89009 -0.00059 0.00114 -0.00448 -0.00338 1.88672 A14 1.90566 -0.00034 0.00160 -0.00054 0.00140 1.90706 A15 2.02615 0.00210 -0.00146 0.00712 0.00510 2.03125 A16 1.84387 0.00072 -0.00302 0.00726 0.00418 1.84804 A17 1.88270 -0.00090 -0.00035 -0.00758 -0.00728 1.87541 A18 1.90662 -0.00110 0.00184 -0.00170 -0.00016 1.90646 A19 2.21334 0.00123 -0.00077 0.00477 0.00328 2.21662 A20 1.99319 -0.00047 0.00315 -0.00461 -0.00116 1.99203 A21 2.07650 -0.00075 -0.00241 0.00006 -0.00205 2.07445 A22 2.11625 -0.00026 -0.00116 -0.00100 -0.00222 2.11403 A23 2.14042 0.00007 -0.00008 -0.00028 -0.00041 2.14001 A24 2.02652 0.00020 0.00128 0.00129 0.00252 2.02904 D1 3.11008 0.00039 0.01144 -0.02026 -0.00956 3.10053 D2 -0.03196 0.00010 0.00695 -0.02083 -0.01429 -0.04626 D3 -0.00740 -0.00003 0.00217 0.00613 0.00814 0.00074 D4 3.13374 -0.00032 -0.00232 0.00556 0.00340 3.13714 D5 2.02293 0.00009 0.02701 0.10194 0.12830 2.15124 D6 -2.26940 0.00029 0.02485 0.10709 0.13153 -2.13787 D7 -0.15803 0.00045 0.02833 0.10777 0.13545 -0.02258 D8 -1.11909 -0.00019 0.02276 0.10140 0.12376 -0.99533 D9 0.87175 0.00001 0.02059 0.10654 0.12699 0.99874 D10 2.98313 0.00017 0.02407 0.10723 0.13091 3.11404 D11 -2.78264 -0.00090 -0.02403 -0.04020 -0.06472 -2.84736 D12 -0.78304 -0.00054 -0.02615 -0.03430 -0.06086 -0.84390 D13 1.38083 -0.00072 -0.02346 -0.03170 -0.05607 1.32476 D14 1.32068 -0.00008 -0.02438 -0.03046 -0.05490 1.26578 D15 -2.96290 0.00028 -0.02650 -0.02456 -0.05104 -3.01394 D16 -0.79904 0.00010 -0.02381 -0.02195 -0.04624 -0.84528 D17 -0.67889 -0.00048 -0.02161 -0.03802 -0.05989 -0.73878 D18 1.32072 -0.00012 -0.02374 -0.03211 -0.05603 1.26468 D19 -2.79860 -0.00030 -0.02104 -0.02951 -0.05124 -2.84984 D20 -0.01394 -0.00040 0.01844 -0.02857 -0.01041 -0.02436 D21 3.10800 -0.00016 0.00985 -0.01535 -0.00554 3.10246 D22 -2.13759 -0.00038 0.01822 -0.02170 -0.00383 -2.14142 D23 0.98436 -0.00014 0.00963 -0.00848 0.00104 0.98540 D24 2.14942 -0.00019 0.02101 -0.02536 -0.00481 2.14461 D25 -1.01182 0.00005 0.01242 -0.01214 0.00006 -1.01175 D26 3.12747 0.00000 -0.00782 0.00407 -0.00357 3.12390 D27 -0.01272 -0.00101 -0.01267 -0.00898 -0.02147 -0.03419 D28 0.00636 -0.00025 0.00118 -0.00967 -0.00866 -0.00230 D29 -3.13383 -0.00126 -0.00367 -0.02272 -0.02656 3.12280 Item Value Threshold Converged? Maximum Force 0.002104 0.000450 NO RMS Force 0.000640 0.000300 NO Maximum Displacement 0.250976 0.001800 NO RMS Displacement 0.054563 0.001200 NO Predicted change in Energy=-2.267522D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.179678 4.991724 -0.724060 2 6 0 -1.032990 4.431236 -1.041933 3 1 0 -2.549361 5.007045 0.282027 4 1 0 -2.811849 5.425999 -1.474794 5 1 0 -0.731049 4.412991 -2.075758 6 6 0 -0.038940 3.786877 -0.100958 7 1 0 0.134420 2.759831 -0.414108 8 1 0 0.911659 4.300902 -0.230630 9 6 0 -0.397416 3.815688 1.393761 10 1 0 0.506159 3.604775 1.962264 11 1 0 -0.695543 4.823819 1.671889 12 6 0 -1.458694 2.838569 1.849507 13 6 0 -2.124541 1.985903 1.100142 14 1 0 -1.654302 2.863057 2.908226 15 1 0 -2.850477 1.320789 1.527598 16 1 0 -1.990097 1.922131 0.039164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315326 0.000000 3 H 1.071966 2.093755 0.000000 4 H 1.073237 2.083569 1.825060 0.000000 5 H 2.064109 1.077170 3.036167 2.391040 0.000000 6 C 2.534298 1.512868 2.817393 3.501880 2.184231 7 H 3.229933 2.133215 3.568930 4.112664 2.498611 8 H 3.205787 2.111127 3.569329 4.083907 2.472963 9 C 3.007437 2.591420 2.699287 4.080587 3.536331 10 H 4.043969 3.475230 3.758425 5.112671 4.299944 11 H 2.823370 2.762756 2.324205 3.839659 3.770265 12 C 3.432075 3.328399 2.889435 4.424568 4.291384 13 C 3.516491 3.429231 3.158652 4.351660 4.233074 14 H 4.242728 4.295226 3.506385 5.207634 5.300451 15 H 4.358405 4.425001 3.902641 5.086119 5.199795 16 H 3.168730 2.894898 3.144591 3.904412 3.501783 6 7 8 9 10 6 C 0.000000 7 H 1.087631 0.000000 8 H 1.088427 1.735702 0.000000 9 C 1.537374 2.160109 2.141904 0.000000 10 H 2.141771 2.549366 2.336195 1.088177 0.000000 11 H 2.156238 3.049634 2.544822 1.087457 1.736224 12 C 2.592162 2.769145 3.476199 1.512871 2.111974 13 C 3.005974 2.827512 4.043350 2.533236 3.206959 14 H 3.538082 3.774664 4.301624 2.186521 2.472364 15 H 4.079035 3.840661 5.111370 3.501420 4.083202 16 H 2.702578 2.328255 3.761851 2.820837 3.572240 11 12 13 14 15 11 H 0.000000 12 C 2.134283 0.000000 13 C 3.228420 1.316032 0.000000 14 H 2.508452 1.076916 2.063902 0.000000 15 H 4.115310 2.084309 1.073349 2.390724 0.000000 16 H 3.572317 2.097520 1.071362 3.038028 1.821346 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 1.662896 -0.990780 -0.577107 2 6 0 1.628519 -0.048920 0.340390 3 1 0 0.880389 -1.114651 -1.299222 4 1 0 2.466563 -1.701180 -0.613014 5 1 0 2.425155 0.003076 1.063551 6 6 0 0.571715 1.019655 0.513830 7 1 0 0.159789 0.954063 1.518297 8 1 0 1.073176 1.984259 0.461375 9 6 0 -0.572664 1.019895 -0.512774 10 1 0 -1.073338 1.984647 -0.460733 11 1 0 -0.155660 0.954643 -1.514978 12 6 0 -1.629171 -0.049412 -0.342032 13 6 0 -1.659742 -0.993506 0.574315 14 1 0 -2.432746 0.007430 -1.056723 15 1 0 -2.468272 -1.698083 0.618247 16 1 0 -0.884382 -1.115799 1.303476 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3023785 2.5989177 2.1724338 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9348392739 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.687668340 A.U. after 11 cycles Convg = 0.3187D-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 -0.000536095 -0.001683883 0.000267596 2 6 -0.000227308 -0.000995526 -0.001468234 3 1 -0.000290415 0.001105883 -0.000156816 4 1 -0.000034428 0.000781953 0.000309016 5 1 0.000241503 0.000745409 0.000003086 6 6 0.001762715 -0.000490469 -0.000628139 7 1 -0.000359645 0.000602869 0.000383497 8 1 -0.000434873 -0.000015828 0.000245635 9 6 0.001069613 0.001236081 0.001025171 10 1 -0.000267610 -0.000137645 -0.000228794 11 1 0.000011580 -0.000634336 0.000046721 12 6 -0.001074300 -0.000393525 -0.000345064 13 6 0.000109563 -0.000019895 0.000768954 14 1 0.000122864 0.000011742 0.000155287 15 1 -0.000056484 -0.000206780 0.000022127 16 1 -0.000036681 0.000093949 -0.000400042 ------------------------------------------------------------------- Cartesian Forces: Max 0.001762715 RMS 0.000649311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000975761 RMS 0.000369112 Search for a local minimum. Step number 12 out of a maximum of 79 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 DE= -1.92D-04 DEPred=-2.27D-04 R= 8.48D-01 SS= 1.41D+00 RLast= 3.89D-01 DXNew= 4.1927D+00 1.1667D+00 Trust test= 8.48D-01 RLast= 3.89D-01 DXMaxT set to 2.49D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00183 0.00219 0.00880 0.01362 0.01603 Eigenvalues --- 0.02700 0.03025 0.03254 0.03443 0.04039 Eigenvalues --- 0.04726 0.05300 0.05360 0.08148 0.09936 Eigenvalues --- 0.10152 0.13504 0.15177 0.15571 0.15994 Eigenvalues --- 0.16094 0.16111 0.16923 0.18660 0.22044 Eigenvalues --- 0.24310 0.26462 0.28337 0.28788 0.32423 Eigenvalues --- 0.33845 0.33873 0.33943 0.34448 0.36136 Eigenvalues --- 0.36788 0.37250 0.37296 0.37891 0.41313 Eigenvalues --- 0.61670 0.62805 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 RFO step: Lambda=-2.87092952D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.92424 0.07576 Iteration 1 RMS(Cart)= 0.01263439 RMS(Int)= 0.00017599 Iteration 2 RMS(Cart)= 0.00018169 RMS(Int)= 0.00005978 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005978 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48561 0.00079 0.00017 0.00129 0.00149 2.48710 R2 2.02572 0.00003 -0.00001 -0.00002 -0.00005 2.02568 R3 2.02812 0.00012 -0.00013 0.00136 0.00123 2.02936 R4 2.03556 0.00005 -0.00012 0.00121 0.00109 2.03665 R5 2.85891 0.00097 0.00034 0.00267 0.00306 2.86197 R6 5.96899 0.00033 -0.01079 0.00199 -0.00888 5.96011 R7 2.05532 -0.00074 -0.00001 -0.00211 -0.00212 2.05320 R8 2.05683 -0.00042 -0.00001 -0.00177 -0.00178 2.05505 R9 2.90522 0.00098 0.00008 0.00319 0.00328 2.90850 R10 2.05636 -0.00032 -0.00011 -0.00054 -0.00065 2.05571 R11 2.05500 -0.00058 -0.00001 -0.00169 -0.00170 2.05329 R12 2.85891 0.00085 -0.00001 0.00352 0.00356 2.86247 R13 2.48694 -0.00028 0.00010 -0.00033 -0.00020 2.48674 R14 2.03508 0.00013 -0.00007 0.00116 0.00109 2.03617 R15 2.02834 0.00018 -0.00006 0.00113 0.00107 2.02941 R16 2.02458 0.00039 -0.00004 0.00229 0.00225 2.02684 A1 2.13360 0.00054 -0.00020 0.00831 0.00802 2.14161 A2 2.11401 0.00019 0.00018 -0.00101 -0.00103 2.11298 A3 2.03487 -0.00070 0.00005 -0.00616 -0.00630 2.02857 A4 2.07548 0.00010 0.00025 -0.00283 -0.00276 2.07272 A5 2.21931 -0.00051 0.00002 -0.00001 0.00002 2.21933 A6 1.98838 0.00041 -0.00026 0.00271 0.00227 1.99065 A7 1.90482 -0.00023 0.00054 -0.00197 -0.00142 1.90339 A8 1.87403 0.00022 -0.00017 0.00147 0.00122 1.87525 A9 2.03033 0.00020 -0.00016 0.00074 0.00070 2.03103 A10 1.84673 0.00020 -0.00036 0.00502 0.00467 1.85140 A11 1.91218 -0.00001 0.00015 -0.00248 -0.00240 1.90978 A12 1.88665 -0.00037 -0.00005 -0.00218 -0.00223 1.88442 A13 1.88672 -0.00022 0.00026 -0.00171 -0.00146 1.88526 A14 1.90706 0.00030 -0.00011 0.00303 0.00289 1.90995 A15 2.03125 0.00017 -0.00039 0.00095 0.00061 2.03186 A16 1.84804 0.00007 -0.00032 0.00342 0.00311 1.85115 A17 1.87541 0.00012 0.00055 -0.00520 -0.00471 1.87070 A18 1.90646 -0.00044 0.00001 -0.00035 -0.00032 1.90614 A19 2.21662 0.00028 -0.00025 0.00273 0.00253 2.21915 A20 1.99203 -0.00025 0.00009 -0.00231 -0.00226 1.98977 A21 2.07445 -0.00003 0.00016 -0.00049 -0.00037 2.07408 A22 2.11403 0.00011 0.00017 0.00001 0.00018 2.11421 A23 2.14001 -0.00008 0.00003 -0.00100 -0.00097 2.13904 A24 2.02904 -0.00003 -0.00019 0.00093 0.00074 2.02978 D1 3.10053 0.00068 0.00072 0.03319 0.03395 3.13448 D2 -0.04626 0.00031 0.00108 0.00235 0.00349 -0.04277 D3 0.00074 -0.00044 -0.00062 -0.00034 -0.00097 -0.00022 D4 3.13714 -0.00081 -0.00026 -0.03118 -0.03143 3.10571 D5 2.15124 -0.00014 -0.00972 -0.00067 -0.01032 2.14092 D6 -2.13787 0.00010 -0.00996 0.00498 -0.00493 -2.14280 D7 -0.02258 -0.00008 -0.01026 0.00377 -0.00642 -0.02900 D8 -0.99533 -0.00049 -0.00938 -0.03022 -0.03958 -1.03491 D9 0.99874 -0.00026 -0.00962 -0.02457 -0.03419 0.96456 D10 3.11404 -0.00043 -0.00992 -0.02578 -0.03568 3.07836 D11 -2.84736 -0.00029 0.00490 -0.02432 -0.01938 -2.86674 D12 -0.84390 -0.00017 0.00461 -0.01963 -0.01498 -0.85888 D13 1.32476 -0.00039 0.00425 -0.01684 -0.01251 1.31225 D14 1.26578 -0.00012 0.00416 -0.02013 -0.01597 1.24981 D15 -3.01394 0.00000 0.00387 -0.01544 -0.01157 -3.02552 D16 -0.84528 -0.00022 0.00350 -0.01266 -0.00911 -0.85439 D17 -0.73878 -0.00015 0.00454 -0.02359 -0.01903 -0.75781 D18 1.26468 -0.00003 0.00425 -0.01890 -0.01463 1.25005 D19 -2.84984 -0.00025 0.00388 -0.01611 -0.01217 -2.86201 D20 -0.02436 -0.00018 0.00079 0.01963 0.02045 -0.00391 D21 3.10246 -0.00021 0.00042 0.01375 0.01418 3.11664 D22 -2.14142 -0.00010 0.00029 0.02524 0.02556 -2.11585 D23 0.98540 -0.00012 -0.00008 0.01936 0.01929 1.00469 D24 2.14461 -0.00002 0.00036 0.02415 0.02455 2.16917 D25 -1.01175 -0.00005 0.00000 0.01827 0.01828 -0.99347 D26 3.12390 -0.00011 0.00027 -0.00935 -0.00909 3.11480 D27 -0.03419 -0.00014 0.00163 -0.01393 -0.01232 -0.04651 D28 -0.00230 -0.00008 0.00066 -0.00321 -0.00254 -0.00484 D29 3.12280 -0.00011 0.00201 -0.00779 -0.00577 3.11703 Item Value Threshold Converged? Maximum Force 0.000976 0.000450 NO RMS Force 0.000369 0.000300 NO Maximum Displacement 0.054336 0.001800 NO RMS Displacement 0.012648 0.001200 NO Predicted change in Energy=-6.765652D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.187534 4.978161 -0.727180 2 6 0 -1.035356 4.427300 -1.045305 3 1 0 -2.564538 4.994000 0.276152 4 1 0 -2.808186 5.435634 -1.474676 5 1 0 -0.720739 4.441745 -2.076008 6 6 0 -0.036861 3.786537 -0.103972 7 1 0 0.135775 2.759956 -0.415141 8 1 0 0.911028 4.303754 -0.232863 9 6 0 -0.393326 3.814506 1.393029 10 1 0 0.508232 3.587540 1.957882 11 1 0 -0.680391 4.823112 1.677483 12 6 0 -1.463373 2.844273 1.849231 13 6 0 -2.124444 1.983065 1.105611 14 1 0 -1.664952 2.879637 2.907108 15 1 0 -2.850774 1.319852 1.536763 16 1 0 -1.987261 1.912268 0.044224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316117 0.000000 3 H 1.071941 2.098998 0.000000 4 H 1.073890 2.084231 1.822033 0.000000 5 H 2.063629 1.077748 3.039282 2.388901 0.000000 6 C 2.536484 1.514489 2.826944 3.504082 2.187673 7 H 3.227316 2.132766 3.572188 4.116888 2.514062 8 H 3.209403 2.112756 3.579818 4.081152 2.465541 9 C 3.011406 2.594840 2.711601 4.084524 3.540459 10 H 4.050993 3.479511 3.774687 5.118255 4.302593 11 H 2.842169 2.774210 2.354345 3.852116 3.773031 12 C 3.422832 3.326787 2.882442 4.424029 4.302432 13 C 3.511937 3.433196 3.153953 4.364128 4.258896 14 H 4.229059 4.291063 3.493095 5.200013 5.306898 15 H 4.352993 4.429340 3.894925 5.100023 5.228325 16 H 3.167786 2.901479 3.143901 3.923656 3.535210 6 7 8 9 10 6 C 0.000000 7 H 1.086508 0.000000 8 H 1.087484 1.737111 0.000000 9 C 1.539111 2.159052 2.141081 0.000000 10 H 2.141954 2.540642 2.339780 1.087832 0.000000 11 H 2.159213 3.049888 2.540034 1.086557 1.737265 12 C 2.595727 2.773403 3.478934 1.514752 2.109852 13 C 3.012242 2.832814 4.048605 2.536446 3.198701 14 H 3.541151 3.780778 4.303859 2.187110 2.474851 15 H 4.085909 3.847506 5.117265 3.504713 4.074638 16 H 2.709041 2.331710 3.767766 2.824609 3.563160 11 12 13 14 15 11 H 0.000000 12 C 2.135032 0.000000 13 C 3.237003 1.315927 0.000000 14 H 2.501686 1.077492 2.064065 0.000000 15 H 4.123493 2.084797 1.073918 2.391014 0.000000 16 H 3.584474 2.097890 1.072555 3.039045 1.823262 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 1.654920 -1.002346 -0.569407 2 6 0 1.629958 -0.050870 0.339567 3 1 0 0.872488 -1.135758 -1.289865 4 1 0 2.471546 -1.697805 -0.621346 5 1 0 2.447995 0.021014 1.037556 6 6 0 0.576395 1.023600 0.510444 7 1 0 0.165617 0.961177 1.514368 8 1 0 1.079377 1.985886 0.450145 9 6 0 -0.572598 1.023392 -0.513604 10 1 0 -1.080457 1.983273 -0.449678 11 1 0 -0.161726 0.966941 -1.517896 12 6 0 -1.625705 -0.052201 -0.344662 13 6 0 -1.663951 -0.988804 0.578905 14 1 0 -2.423799 -0.001543 -1.066790 15 1 0 -2.474279 -1.692153 0.623251 16 1 0 -0.890875 -1.107655 1.312801 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2862072 2.6003997 2.1689217 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7856908491 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.687693920 A.U. after 10 cycles Convg = 0.4824D-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 0.000375195 0.000611646 -0.000302925 2 6 0.000242773 0.001620449 -0.000153984 3 1 0.000046592 -0.000409683 -0.000040301 4 1 -0.000136781 -0.000429740 0.000133462 5 1 -0.000218085 -0.000605051 0.000372305 6 6 -0.000470190 -0.000690471 0.000020444 7 1 0.000295335 -0.000065051 0.000154996 8 1 -0.000039889 0.000070659 -0.000188749 9 6 -0.000080912 -0.000202551 0.000179009 10 1 0.000091535 0.000232247 -0.000103725 11 1 -0.000044127 -0.000080361 -0.000115464 12 6 -0.000390040 -0.000046145 0.000187502 13 6 -0.000083014 0.000114338 -0.000221114 14 1 0.000288434 -0.000152452 -0.000175655 15 1 0.000110426 0.000192120 -0.000226671 16 1 0.000012749 -0.000159953 0.000480871 ------------------------------------------------------------------- Cartesian Forces: Max 0.001620449 RMS 0.000354837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000556974 RMS 0.000191794 Search for a local minimum. Step number 13 out of a maximum of 79 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= -2.56D-05 DEPred=-6.77D-05 R= 3.78D-01 Trust test= 3.78D-01 RLast= 1.07D-01 DXMaxT set to 2.49D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00162 0.00256 0.00877 0.01560 0.01740 Eigenvalues --- 0.02664 0.03107 0.03380 0.03483 0.04165 Eigenvalues --- 0.05009 0.05297 0.05320 0.08196 0.09898 Eigenvalues --- 0.10238 0.13705 0.15076 0.15622 0.15992 Eigenvalues --- 0.16097 0.16132 0.16816 0.18621 0.21961 Eigenvalues --- 0.24242 0.26432 0.28170 0.28674 0.31973 Eigenvalues --- 0.33838 0.33873 0.33982 0.34712 0.36120 Eigenvalues --- 0.36564 0.37253 0.37288 0.37682 0.41426 Eigenvalues --- 0.61547 0.62941 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 RFO step: Lambda=-8.64991177D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.61861 0.38721 -0.00582 Iteration 1 RMS(Cart)= 0.01043790 RMS(Int)= 0.00007300 Iteration 2 RMS(Cart)= 0.00009214 RMS(Int)= 0.00001382 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001382 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48710 -0.00038 -0.00058 -0.00001 -0.00060 2.48650 R2 2.02568 -0.00007 0.00002 0.00019 0.00021 2.02589 R3 2.02936 -0.00020 -0.00046 -0.00007 -0.00053 2.02883 R4 2.03665 -0.00043 -0.00041 -0.00077 -0.00118 2.03547 R5 2.86197 0.00014 -0.00120 0.00189 0.00068 2.86265 R6 5.96011 -0.00003 0.00422 0.01050 0.01473 5.97484 R7 2.05320 0.00006 0.00081 -0.00068 0.00013 2.05333 R8 2.05505 0.00002 0.00068 -0.00048 0.00020 2.05525 R9 2.90850 0.00003 -0.00126 0.00166 0.00040 2.90889 R10 2.05571 -0.00003 0.00026 -0.00034 -0.00008 2.05562 R11 2.05329 -0.00009 0.00065 -0.00082 -0.00017 2.05312 R12 2.86247 0.00011 -0.00136 0.00179 0.00042 2.86289 R13 2.48674 -0.00012 0.00007 -0.00023 -0.00017 2.48657 R14 2.03617 -0.00023 -0.00041 -0.00026 -0.00067 2.03549 R15 2.02941 -0.00028 -0.00041 -0.00033 -0.00074 2.02867 R16 2.02684 -0.00046 -0.00086 -0.00076 -0.00161 2.02522 A1 2.14161 -0.00034 -0.00304 0.00003 -0.00297 2.13864 A2 2.11298 0.00025 0.00038 0.00162 0.00206 2.11504 A3 2.02857 0.00008 0.00240 -0.00164 0.00081 2.02939 A4 2.07272 0.00022 0.00104 0.00054 0.00161 2.07433 A5 2.21933 -0.00004 -0.00001 -0.00082 -0.00084 2.21849 A6 1.99065 -0.00017 -0.00084 0.00035 -0.00046 1.99019 A7 1.90339 0.00030 0.00050 0.00204 0.00254 1.90593 A8 1.87525 -0.00032 -0.00045 -0.00183 -0.00226 1.87299 A9 2.03103 0.00010 -0.00026 0.00062 0.00034 2.03137 A10 1.85140 -0.00005 -0.00175 0.00074 -0.00102 1.85038 A11 1.90978 -0.00022 0.00090 -0.00099 -0.00007 1.90971 A12 1.88442 0.00018 0.00085 -0.00060 0.00025 1.88468 A13 1.88526 -0.00017 0.00054 -0.00089 -0.00035 1.88491 A14 1.90995 -0.00007 -0.00109 -0.00017 -0.00126 1.90869 A15 2.03186 0.00015 -0.00020 0.00111 0.00090 2.03276 A16 1.85115 0.00001 -0.00116 0.00061 -0.00055 1.85060 A17 1.87070 0.00012 0.00175 0.00021 0.00198 1.87268 A18 1.90614 -0.00004 0.00012 -0.00090 -0.00078 1.90536 A19 2.21915 -0.00003 -0.00095 0.00131 0.00035 2.21950 A20 1.98977 -0.00006 0.00085 -0.00149 -0.00063 1.98914 A21 2.07408 0.00008 0.00013 0.00006 0.00020 2.07427 A22 2.11421 0.00009 -0.00008 0.00049 0.00041 2.11461 A23 2.13904 0.00005 0.00037 0.00017 0.00054 2.13958 A24 2.02978 -0.00013 -0.00027 -0.00062 -0.00089 2.02889 D1 3.13448 -0.00047 -0.01301 0.00069 -0.01233 3.12216 D2 -0.04277 -0.00008 -0.00141 0.00359 0.00217 -0.04060 D3 -0.00022 0.00017 0.00042 -0.00242 -0.00200 -0.00223 D4 3.10571 0.00056 0.01201 0.00049 0.01250 3.11821 D5 2.14092 -0.00009 0.00468 0.00303 0.00770 2.14862 D6 -2.14280 -0.00017 0.00265 0.00396 0.00660 -2.13621 D7 -0.02900 -0.00012 0.00324 0.00219 0.00542 -0.02358 D8 -1.03491 0.00029 0.01582 0.00583 0.02164 -1.01327 D9 0.96456 0.00021 0.01378 0.00676 0.02054 0.98509 D10 3.07836 0.00026 0.01437 0.00499 0.01935 3.09772 D11 -2.86674 0.00030 0.00701 0.00387 0.01088 -2.85586 D12 -0.85888 0.00019 0.00536 0.00403 0.00938 -0.84950 D13 1.31225 0.00019 0.00445 0.00353 0.00796 1.32021 D14 1.24981 0.00000 0.00577 0.00147 0.00725 1.25705 D15 -3.02552 -0.00011 0.00412 0.00163 0.00575 -3.01976 D16 -0.85439 -0.00011 0.00321 0.00113 0.00433 -0.85006 D17 -0.75781 0.00008 0.00691 0.00145 0.00835 -0.74946 D18 1.25005 -0.00003 0.00526 0.00160 0.00686 1.25691 D19 -2.86201 -0.00003 0.00434 0.00110 0.00544 -2.85657 D20 -0.00391 -0.00002 -0.00786 -0.01144 -0.01931 -0.02321 D21 3.11664 -0.00008 -0.00544 -0.01802 -0.02346 3.09318 D22 -2.11585 0.00002 -0.00977 -0.01119 -0.02097 -2.13682 D23 1.00469 -0.00004 -0.00735 -0.01777 -0.02512 0.97957 D24 2.16917 -0.00003 -0.00939 -0.01157 -0.02097 2.14820 D25 -0.99347 -0.00009 -0.00697 -0.01815 -0.02513 -1.01860 D26 3.11480 0.00004 0.00345 -0.00354 -0.00009 3.11472 D27 -0.04651 0.00013 0.00457 -0.00075 0.00382 -0.04269 D28 -0.00484 0.00011 0.00092 0.00334 0.00426 -0.00058 D29 3.11703 0.00019 0.00204 0.00612 0.00817 3.12520 Item Value Threshold Converged? Maximum Force 0.000557 0.000450 NO RMS Force 0.000192 0.000300 YES Maximum Displacement 0.038531 0.001800 NO RMS Displacement 0.010430 0.001200 NO Predicted change in Energy=-2.280761D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.182646 4.984916 -0.729844 2 6 0 -1.032954 4.428892 -1.046663 3 1 0 -2.555652 5.005504 0.275014 4 1 0 -2.808577 5.432678 -1.478416 5 1 0 -0.723826 4.426064 -2.078471 6 6 0 -0.036927 3.787528 -0.102545 7 1 0 0.139585 2.761188 -0.412570 8 1 0 0.910273 4.306623 -0.229833 9 6 0 -0.396827 3.815415 1.393851 10 1 0 0.505970 3.598933 1.960753 11 1 0 -0.693028 4.822390 1.674346 12 6 0 -1.460750 2.838462 1.850779 13 6 0 -2.128975 1.984667 1.105166 14 1 0 -1.647427 2.859248 2.911412 15 1 0 -2.849406 1.315794 1.536501 16 1 0 -2.001533 1.923036 0.042856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315800 0.000000 3 H 1.072053 2.097122 0.000000 4 H 1.073611 2.084906 1.822352 0.000000 5 H 2.063798 1.077124 3.038129 2.391552 0.000000 6 C 2.536011 1.514851 2.823117 3.504509 2.187199 7 H 3.230849 2.134984 3.574077 4.118804 2.508489 8 H 3.205657 2.111466 3.571546 4.081274 2.470224 9 C 3.011140 2.595596 2.707145 4.084360 3.540740 10 H 4.048323 3.478745 3.767451 5.116320 4.302543 11 H 2.832933 2.770249 2.336885 3.845505 3.773812 12 C 3.433368 3.332814 2.894463 4.430591 4.301459 13 C 3.517334 3.435967 3.161750 4.361828 4.250931 14 H 4.250138 4.302060 3.518790 5.219330 5.311015 15 H 4.363868 4.434367 3.910447 5.102953 5.221101 16 H 3.163065 2.899054 3.140470 3.909371 3.521039 6 7 8 9 10 6 C 0.000000 7 H 1.086575 0.000000 8 H 1.087589 1.736583 0.000000 9 C 1.539320 2.159234 2.141529 0.000000 10 H 2.141846 2.543367 2.337296 1.087789 0.000000 11 H 2.158413 3.049100 2.542142 1.086467 1.736799 12 C 2.596820 2.773048 3.479396 1.514976 2.111492 13 C 3.014223 2.837759 4.051016 2.536792 3.206372 14 H 3.541094 3.775167 4.301644 2.186606 2.467388 15 H 4.087295 3.849950 5.118611 3.504797 4.080596 16 H 2.712407 2.343993 3.772859 2.825132 3.574148 11 12 13 14 15 11 H 0.000000 12 C 2.134595 0.000000 13 C 3.230879 1.315838 0.000000 14 H 2.509011 1.077136 2.063808 0.000000 15 H 4.118881 2.084623 1.073528 2.391106 0.000000 16 H 3.574941 2.097389 1.071701 3.038174 1.821704 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 1.661169 -0.996254 -0.573325 2 6 0 1.631504 -0.050463 0.340966 3 1 0 0.881290 -1.122270 -1.298037 4 1 0 2.471764 -1.698647 -0.620433 5 1 0 2.438479 0.010789 1.051765 6 6 0 0.575496 1.021983 0.512670 7 1 0 0.163727 0.960633 1.516328 8 1 0 1.078755 1.984284 0.453040 9 6 0 -0.572790 1.021837 -0.512486 10 1 0 -1.075089 1.984976 -0.454654 11 1 0 -0.160117 0.958403 -1.515525 12 6 0 -1.630748 -0.048929 -0.341207 13 6 0 -1.664050 -0.994525 0.573216 14 1 0 -2.438786 0.016877 -1.050408 15 1 0 -2.477964 -1.692920 0.620652 16 1 0 -0.885549 -1.124019 1.298274 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2943350 2.5938663 2.1648283 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7352174355 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.687714292 A.U. after 10 cycles Convg = 0.4122D-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 -0.000004482 0.000019909 0.000161081 2 6 -0.000067806 -0.000084660 -0.000088083 3 1 -0.000045907 0.000016925 -0.000099978 4 1 0.000014946 -0.000035633 0.000041689 5 1 0.000097348 -0.000011013 0.000006514 6 6 -0.000096843 -0.000092501 -0.000004365 7 1 -0.000078750 0.000039170 -0.000003378 8 1 0.000067912 0.000007867 0.000017700 9 6 -0.000070607 0.000057472 0.000023180 10 1 -0.000065603 0.000037617 -0.000061686 11 1 0.000011702 0.000021010 0.000073544 12 6 0.000298433 -0.000257867 0.000021583 13 6 0.000093940 0.000042313 0.000123531 14 1 -0.000087816 0.000128244 0.000004202 15 1 -0.000083929 0.000041247 -0.000001566 16 1 0.000017462 0.000069900 -0.000213969 ------------------------------------------------------------------- Cartesian Forces: Max 0.000298433 RMS 0.000090366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000311693 RMS 0.000084917 Search for a local minimum. Step number 14 out of a maximum of 79 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= -2.04D-05 DEPred=-2.28D-05 R= 8.93D-01 SS= 1.41D+00 RLast= 7.52D-02 DXNew= 4.1927D+00 2.2572D-01 Trust test= 8.93D-01 RLast= 7.52D-02 DXMaxT set to 2.49D+00 ITU= 1 0 1 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00183 0.00260 0.00921 0.01536 0.01954 Eigenvalues --- 0.02680 0.03074 0.03388 0.03533 0.04113 Eigenvalues --- 0.05053 0.05306 0.05322 0.08214 0.09909 Eigenvalues --- 0.10257 0.13618 0.15062 0.15467 0.15992 Eigenvalues --- 0.16094 0.16152 0.16781 0.18620 0.21874 Eigenvalues --- 0.24072 0.26280 0.28320 0.28691 0.32564 Eigenvalues --- 0.33828 0.33873 0.33982 0.34813 0.36166 Eigenvalues --- 0.36728 0.37275 0.37382 0.38036 0.43098 Eigenvalues --- 0.61515 0.63327 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 RFO step: Lambda=-1.06608506D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.69571 0.17631 0.11422 0.01376 Iteration 1 RMS(Cart)= 0.00197861 RMS(Int)= 0.00000658 Iteration 2 RMS(Cart)= 0.00000429 RMS(Int)= 0.00000567 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000567 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48650 0.00008 0.00002 0.00000 0.00002 2.48652 R2 2.02589 -0.00009 -0.00006 -0.00003 -0.00009 2.02580 R3 2.02883 -0.00005 -0.00002 -0.00007 -0.00009 2.02874 R4 2.03547 0.00002 0.00020 -0.00021 -0.00001 2.03546 R5 2.86265 -0.00002 -0.00054 0.00063 0.00009 2.86275 R6 5.97484 -0.00004 -0.00531 0.00111 -0.00421 5.97063 R7 2.05333 -0.00005 0.00023 -0.00038 -0.00015 2.05318 R8 2.05525 0.00006 0.00017 -0.00008 0.00009 2.05533 R9 2.90889 -0.00005 -0.00053 0.00059 0.00006 2.90896 R10 2.05562 -0.00009 0.00009 -0.00032 -0.00023 2.05539 R11 2.05312 0.00004 0.00027 -0.00027 0.00000 2.05313 R12 2.86289 -0.00018 -0.00059 0.00032 -0.00026 2.86263 R13 2.48657 -0.00004 0.00009 -0.00019 -0.00009 2.48648 R14 2.03549 0.00002 0.00005 -0.00003 0.00002 2.03551 R15 2.02867 0.00003 0.00008 -0.00005 0.00003 2.02870 R16 2.02522 0.00021 0.00020 0.00013 0.00033 2.02555 A1 2.13864 0.00014 -0.00016 0.00042 0.00028 2.13892 A2 2.11504 -0.00006 -0.00046 0.00043 -0.00003 2.11501 A3 2.02939 -0.00008 0.00057 -0.00085 -0.00027 2.02912 A4 2.07433 0.00006 -0.00009 0.00054 0.00045 2.07478 A5 2.21849 0.00007 0.00025 -0.00029 -0.00001 2.21848 A6 1.99019 -0.00012 -0.00020 -0.00024 -0.00044 1.98975 A7 1.90593 -0.00008 -0.00049 0.00006 -0.00043 1.90551 A8 1.87299 -0.00001 0.00050 -0.00028 0.00021 1.87320 A9 2.03137 0.00013 -0.00022 0.00047 0.00026 2.03163 A10 1.85038 0.00003 -0.00035 0.00043 0.00008 1.85046 A11 1.90971 -0.00004 0.00036 -0.00058 -0.00023 1.90947 A12 1.88468 -0.00005 0.00020 -0.00009 0.00011 1.88479 A13 1.88491 0.00006 0.00034 -0.00032 0.00002 1.88493 A14 1.90869 0.00014 -0.00001 0.00054 0.00053 1.90923 A15 2.03276 -0.00031 -0.00042 -0.00041 -0.00082 2.03194 A16 1.85060 -0.00006 -0.00029 0.00025 -0.00003 1.85057 A17 1.87268 0.00009 0.00010 0.00025 0.00034 1.87303 A18 1.90536 0.00009 0.00028 -0.00027 0.00001 1.90537 A19 2.21950 -0.00024 -0.00048 -0.00030 -0.00077 2.21874 A20 1.98914 0.00009 0.00050 -0.00016 0.00033 1.98947 A21 2.07427 0.00016 0.00002 0.00053 0.00054 2.07481 A22 2.11461 0.00004 -0.00012 0.00030 0.00019 2.11480 A23 2.13958 -0.00008 -0.00003 -0.00020 -0.00023 2.13934 A24 2.02889 0.00004 0.00014 -0.00012 0.00002 2.02891 D1 3.12216 0.00002 -0.00046 0.00006 -0.00040 3.12176 D2 -0.04060 0.00000 -0.00091 0.00055 -0.00035 -0.04095 D3 -0.00223 0.00003 0.00062 0.00015 0.00077 -0.00145 D4 3.11821 0.00000 0.00017 0.00064 0.00081 3.11902 D5 2.14862 0.00001 -0.00279 -0.00027 -0.00306 2.14556 D6 -2.13621 0.00000 -0.00319 0.00012 -0.00307 -2.13927 D7 -0.02358 0.00002 -0.00269 0.00010 -0.00258 -0.02616 D8 -1.01327 -0.00001 -0.00322 0.00021 -0.00301 -1.01628 D9 0.98509 -0.00002 -0.00362 0.00060 -0.00302 0.98208 D10 3.09772 0.00000 -0.00312 0.00059 -0.00253 3.09518 D11 -2.85586 -0.00004 0.00006 0.00102 0.00109 -2.85477 D12 -0.84950 0.00000 -0.00010 0.00144 0.00134 -0.84816 D13 1.32021 0.00000 -0.00005 0.00122 0.00118 1.32139 D14 1.25705 0.00000 0.00059 0.00107 0.00166 1.25872 D15 -3.01976 0.00003 0.00043 0.00148 0.00192 -3.01785 D16 -0.85006 0.00004 0.00048 0.00126 0.00175 -0.84831 D17 -0.74946 0.00000 0.00072 0.00091 0.00163 -0.74783 D18 1.25691 0.00004 0.00056 0.00132 0.00188 1.25879 D19 -2.85657 0.00004 0.00061 0.00110 0.00172 -2.85486 D20 -0.02321 -0.00008 0.00340 -0.00341 -0.00001 -0.02322 D21 3.09318 0.00003 0.00540 -0.00011 0.00529 3.09847 D22 -2.13682 -0.00002 0.00316 -0.00292 0.00024 -2.13657 D23 0.97957 0.00009 0.00516 0.00038 0.00554 0.98511 D24 2.14820 -0.00005 0.00331 -0.00321 0.00010 2.14829 D25 -1.01860 0.00006 0.00530 0.00009 0.00540 -1.01320 D26 3.11472 0.00013 0.00124 0.00341 0.00465 3.11937 D27 -0.04269 0.00000 0.00071 0.00151 0.00222 -0.04047 D28 -0.00058 0.00002 -0.00085 -0.00002 -0.00087 -0.00146 D29 3.12520 -0.00011 -0.00138 -0.00193 -0.00331 3.12189 Item Value Threshold Converged? Maximum Force 0.000312 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.006836 0.001800 NO RMS Displacement 0.001980 0.001200 NO Predicted change in Energy=-1.850744D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.183342 4.984263 -0.729237 2 6 0 -1.033210 4.429244 -1.046271 3 1 0 -2.557261 5.003062 0.275267 4 1 0 -2.809387 5.432148 -1.477567 5 1 0 -0.723149 4.427811 -2.077797 6 6 0 -0.037354 3.786944 -0.102529 7 1 0 0.137140 2.760314 -0.412459 8 1 0 0.910629 4.304490 -0.230671 9 6 0 -0.396051 3.815391 1.394179 10 1 0 0.507078 3.599091 1.960388 11 1 0 -0.692304 4.822249 1.675038 12 6 0 -1.459584 2.838239 1.851133 13 6 0 -2.127315 1.984829 1.104722 14 1 0 -1.649902 2.862165 2.911064 15 1 0 -2.850771 1.318249 1.534580 16 1 0 -1.997916 1.922848 0.042496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315811 0.000000 3 H 1.072005 2.097250 0.000000 4 H 1.073560 2.084859 1.822116 0.000000 5 H 2.064077 1.077119 3.038385 2.391935 0.000000 6 C 2.536059 1.514902 2.823402 3.504510 2.186941 7 H 3.229696 2.134658 3.572490 4.117666 2.508784 8 H 3.206761 2.111700 3.573547 4.082264 2.469072 9 C 3.011572 2.595878 2.708017 4.084730 3.540716 10 H 4.048598 3.478741 3.768414 5.116500 4.301997 11 H 2.833721 2.770594 2.338828 3.846158 3.773632 12 C 3.433300 3.332872 2.893908 4.430640 4.301810 13 C 3.516127 3.434968 3.159522 4.360900 4.250679 14 H 4.247310 4.300761 3.514850 5.216254 5.310259 15 H 4.360044 4.431998 3.905107 5.098912 5.219714 16 H 3.162628 2.897946 3.139231 3.909510 3.520726 6 7 8 9 10 6 C 0.000000 7 H 1.086496 0.000000 8 H 1.087634 1.736609 0.000000 9 C 1.539353 2.159032 2.141675 0.000000 10 H 2.141804 2.543777 2.336917 1.087668 0.000000 11 H 2.158833 3.049131 2.543462 1.086467 1.736681 12 C 2.596069 2.771182 3.478751 1.514838 2.111539 13 C 3.012144 2.833897 4.048853 2.536142 3.205938 14 H 3.540800 3.774877 4.301990 2.186715 2.469698 15 H 4.085326 3.846833 5.116823 3.504437 4.081508 16 H 2.709186 2.338119 3.769148 2.823958 3.572548 11 12 13 14 15 11 H 0.000000 12 C 2.134484 0.000000 13 C 3.230398 1.315790 0.000000 14 H 2.507326 1.077148 2.064101 0.000000 15 H 4.117854 2.084700 1.073543 2.391750 0.000000 16 H 3.574402 2.097358 1.071873 3.038440 1.821872 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 1.661118 -0.996112 -0.573104 2 6 0 1.631607 -0.049480 0.340337 3 1 0 0.880375 -1.124208 -1.296449 4 1 0 2.472119 -1.697958 -0.620232 5 1 0 2.439298 0.013808 1.050138 6 6 0 0.574477 1.021851 0.512545 7 1 0 0.162353 0.958599 1.515853 8 1 0 1.076735 1.984820 0.454445 9 6 0 -0.573605 1.021796 -0.512889 10 1 0 -1.075947 1.984774 -0.455031 11 1 0 -0.161252 0.958315 -1.516057 12 6 0 -1.630886 -0.049342 -0.340971 13 6 0 -1.662586 -0.994275 0.574124 14 1 0 -2.436698 0.012439 -1.053079 15 1 0 -2.473609 -1.696139 0.620201 16 1 0 -0.884124 -1.121081 1.299953 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2944271 2.5948997 2.1657322 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7547378860 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.687715826 A.U. after 9 cycles Convg = 0.2457D-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 -0.000023406 -0.000059912 0.000076914 2 6 -0.000008006 -0.000045545 0.000021119 3 1 -0.000000527 0.000024707 -0.000047834 4 1 0.000014641 0.000014065 0.000003729 5 1 0.000035524 0.000005225 -0.000009913 6 6 -0.000039725 0.000008437 0.000010200 7 1 -0.000006068 -0.000002971 -0.000017350 8 1 0.000019197 -0.000001517 0.000007349 9 6 0.000016531 -0.000047197 -0.000022606 10 1 0.000018990 0.000028099 -0.000016158 11 1 -0.000010462 0.000012546 0.000023554 12 6 -0.000033820 0.000088884 -0.000008267 13 6 -0.000037408 0.000021826 0.000024299 14 1 0.000025056 -0.000024713 0.000007629 15 1 0.000011824 -0.000032259 0.000009377 16 1 0.000017660 0.000010325 -0.000062040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088884 RMS 0.000030115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000063017 RMS 0.000024903 Search for a local minimum. Step number 15 out of a maximum of 79 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= -1.53D-06 DEPred=-1.85D-06 R= 8.29D-01 SS= 1.41D+00 RLast= 1.49D-02 DXNew= 4.1927D+00 4.4674D-02 Trust test= 8.29D-01 RLast= 1.49D-02 DXMaxT set to 2.49D+00 ITU= 1 1 0 1 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00182 0.00255 0.00947 0.01690 0.02072 Eigenvalues --- 0.02665 0.03329 0.03475 0.03586 0.04336 Eigenvalues --- 0.05041 0.05307 0.05336 0.08282 0.09892 Eigenvalues --- 0.10250 0.13391 0.14814 0.15481 0.15993 Eigenvalues --- 0.16092 0.16171 0.16612 0.18632 0.21802 Eigenvalues --- 0.23552 0.26236 0.28116 0.28693 0.32232 Eigenvalues --- 0.33830 0.33879 0.33985 0.34804 0.35695 Eigenvalues --- 0.36549 0.37274 0.37285 0.37719 0.40962 Eigenvalues --- 0.61633 0.62957 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-9.55255389D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.86959 0.11284 0.01407 -0.00392 0.00742 Iteration 1 RMS(Cart)= 0.00087004 RMS(Int)= 0.00000277 Iteration 2 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000270 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48652 0.00001 0.00002 -0.00004 -0.00002 2.48650 R2 2.02580 -0.00005 0.00001 -0.00008 -0.00007 2.02573 R3 2.02874 -0.00001 0.00001 -0.00004 -0.00003 2.02871 R4 2.03546 0.00002 0.00001 0.00001 0.00001 2.03547 R5 2.86275 -0.00006 0.00000 -0.00016 -0.00016 2.86259 R6 5.97063 -0.00002 -0.00074 0.00074 0.00000 5.97063 R7 2.05318 0.00001 0.00002 -0.00002 0.00001 2.05319 R8 2.05533 0.00002 -0.00001 0.00007 0.00006 2.05539 R9 2.90896 -0.00004 -0.00002 -0.00007 -0.00009 2.90887 R10 2.05539 0.00000 0.00002 -0.00002 0.00000 2.05539 R11 2.05313 0.00002 0.00001 0.00005 0.00006 2.05319 R12 2.86263 -0.00003 0.00001 -0.00007 -0.00005 2.86258 R13 2.48648 0.00003 0.00003 0.00001 0.00003 2.48652 R14 2.03551 0.00000 0.00000 -0.00002 -0.00002 2.03549 R15 2.02870 0.00002 0.00000 0.00002 0.00002 2.02872 R16 2.02555 0.00006 -0.00003 0.00011 0.00009 2.02563 A1 2.13892 0.00005 -0.00003 0.00014 0.00011 2.13903 A2 2.11501 -0.00003 -0.00001 -0.00007 -0.00008 2.11493 A3 2.02912 -0.00002 0.00005 -0.00007 -0.00002 2.02910 A4 2.07478 0.00001 -0.00005 0.00019 0.00013 2.07492 A5 2.21848 0.00003 0.00002 0.00002 0.00004 2.21852 A6 1.98975 -0.00004 0.00003 -0.00022 -0.00019 1.98956 A7 1.90551 -0.00002 0.00007 -0.00018 -0.00011 1.90540 A8 1.87320 0.00001 -0.00001 0.00003 0.00001 1.87321 A9 2.03163 0.00002 -0.00006 0.00012 0.00007 2.03170 A10 1.85046 0.00000 -0.00004 0.00004 0.00000 1.85046 A11 1.90947 0.00001 0.00006 -0.00001 0.00005 1.90952 A12 1.88479 -0.00002 -0.00002 0.00000 -0.00002 1.88477 A13 1.88493 -0.00002 0.00003 -0.00018 -0.00015 1.88478 A14 1.90923 0.00005 -0.00007 0.00025 0.00018 1.90941 A15 2.03194 -0.00006 0.00005 -0.00021 -0.00016 2.03178 A16 1.85057 -0.00001 -0.00003 -0.00006 -0.00009 1.85048 A17 1.87303 0.00005 -0.00001 0.00022 0.00021 1.87324 A18 1.90537 0.00000 0.00001 -0.00001 0.00000 1.90538 A19 2.21874 -0.00005 0.00006 -0.00019 -0.00013 2.21861 A20 1.98947 0.00002 -0.00002 0.00008 0.00006 1.98953 A21 2.07481 0.00002 -0.00006 0.00011 0.00005 2.07487 A22 2.11480 0.00001 -0.00002 0.00005 0.00003 2.11483 A23 2.13934 -0.00002 0.00003 -0.00007 -0.00004 2.13931 A24 2.02891 0.00001 -0.00001 0.00003 0.00002 2.02893 D1 3.12176 0.00003 0.00022 0.00022 0.00044 3.12220 D2 -0.04095 0.00002 0.00010 -0.00037 -0.00027 -0.04122 D3 -0.00145 -0.00001 -0.00012 0.00021 0.00008 -0.00137 D4 3.11902 -0.00002 -0.00024 -0.00038 -0.00062 3.11839 D5 2.14556 0.00001 -0.00065 0.00086 0.00021 2.14577 D6 -2.13927 0.00000 -0.00067 0.00083 0.00016 -2.13911 D7 -0.02616 0.00000 -0.00074 0.00093 0.00019 -0.02597 D8 -1.01628 0.00000 -0.00077 0.00030 -0.00046 -1.01674 D9 0.98208 -0.00001 -0.00079 0.00027 -0.00052 0.98156 D10 3.09518 -0.00001 -0.00086 0.00037 -0.00048 3.09470 D11 -2.85477 0.00000 0.00021 0.00049 0.00071 -2.85406 D12 -0.84816 -0.00001 0.00016 0.00045 0.00062 -0.84753 D13 1.32139 -0.00001 0.00017 0.00048 0.00065 1.32204 D14 1.25872 0.00001 0.00012 0.00065 0.00077 1.25948 D15 -3.01785 0.00000 0.00007 0.00061 0.00068 -3.01717 D16 -0.84831 0.00000 0.00007 0.00064 0.00071 -0.84759 D17 -0.74783 0.00001 0.00015 0.00060 0.00076 -0.74708 D18 1.25879 0.00001 0.00010 0.00057 0.00067 1.25945 D19 -2.85486 0.00000 0.00010 0.00059 0.00070 -2.85415 D20 -0.02322 -0.00002 0.00035 -0.00207 -0.00172 -0.02494 D21 3.09847 -0.00004 -0.00029 -0.00204 -0.00233 3.09614 D22 -2.13657 0.00001 0.00028 -0.00186 -0.00159 -2.13816 D23 0.98511 -0.00001 -0.00036 -0.00184 -0.00219 0.98292 D24 2.14829 0.00000 0.00031 -0.00190 -0.00160 2.14670 D25 -1.01320 -0.00002 -0.00033 -0.00188 -0.00220 -1.01540 D26 3.11937 -0.00004 -0.00055 -0.00029 -0.00084 3.11853 D27 -0.04047 -0.00001 -0.00015 0.00036 0.00020 -0.04027 D28 -0.00146 -0.00002 0.00011 -0.00032 -0.00020 -0.00166 D29 3.12189 0.00001 0.00050 0.00033 0.00083 3.12272 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.003225 0.001800 NO RMS Displacement 0.000870 0.001200 YES Predicted change in Energy=-1.701421D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.183275 4.984279 -0.729550 2 6 0 -1.033263 4.428884 -1.046307 3 1 0 -2.557422 5.003423 0.274821 4 1 0 -2.808860 5.432463 -1.478063 5 1 0 -0.722731 4.427472 -2.077700 6 6 0 -0.037598 3.786783 -0.102363 7 1 0 0.136768 2.760071 -0.412105 8 1 0 0.910485 4.304192 -0.230586 9 6 0 -0.396315 3.815616 1.394284 10 1 0 0.507022 3.600077 1.960451 11 1 0 -0.693130 4.822399 1.674945 12 6 0 -1.459316 2.837994 1.851375 13 6 0 -2.127662 1.985278 1.104689 14 1 0 -1.648210 2.860458 2.911580 15 1 0 -2.850140 1.317656 1.534603 16 1 0 -1.999052 1.924292 0.042263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315799 0.000000 3 H 1.071968 2.097269 0.000000 4 H 1.073545 2.084785 1.822059 0.000000 5 H 2.064153 1.077127 3.038448 2.391967 0.000000 6 C 2.535999 1.514818 2.823473 3.504384 2.186743 7 H 3.229624 2.134508 3.572556 4.117605 2.508620 8 H 3.206685 2.111659 3.573617 4.081999 2.468688 9 C 3.011589 2.595820 2.708222 4.084721 3.540562 10 H 4.048434 3.478505 3.768494 5.116258 4.301574 11 H 2.833432 2.770516 2.338526 3.845771 3.773485 12 C 3.433923 3.333019 2.894899 4.431444 4.301933 13 C 3.515897 3.434488 3.159521 4.360932 4.250381 14 H 4.249087 4.301511 3.517309 5.218361 5.310834 15 H 4.360644 4.431916 3.906099 5.099951 5.219727 16 H 3.161194 2.896673 3.137978 3.908253 3.519822 6 7 8 9 10 6 C 0.000000 7 H 1.086499 0.000000 8 H 1.087664 1.736634 0.000000 9 C 1.539306 2.159026 2.141642 0.000000 10 H 2.141652 2.543958 2.336494 1.087667 0.000000 11 H 2.158946 3.049214 2.543849 1.086499 1.736648 12 C 2.595877 2.770722 3.478542 1.514811 2.111671 13 C 3.011771 2.833480 4.048537 2.536053 3.206472 14 H 3.540622 3.774004 4.301685 2.186723 2.469151 15 H 4.084928 3.846017 5.116403 3.504390 4.081829 16 H 2.708707 2.338098 3.768790 2.823798 3.573250 11 12 13 14 15 11 H 0.000000 12 C 2.134486 0.000000 13 C 3.229911 1.315807 0.000000 14 H 2.508118 1.077135 2.064139 0.000000 15 H 4.117719 2.084745 1.073555 2.391848 0.000000 16 H 3.573529 2.097392 1.071919 3.038500 1.821932 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 1.661528 -0.995607 -0.573282 2 6 0 1.631457 -0.049326 0.340487 3 1 0 0.881054 -1.123854 -1.296835 4 1 0 2.473020 -1.696845 -0.620649 5 1 0 2.439141 0.014413 1.050265 6 6 0 0.574105 1.021661 0.512736 7 1 0 0.161869 0.957980 1.515974 8 1 0 1.076162 1.984791 0.455019 9 6 0 -0.573768 1.021686 -0.512861 10 1 0 -1.075744 1.984866 -0.455204 11 1 0 -0.161427 0.957943 -1.516053 12 6 0 -1.631207 -0.049221 -0.340723 13 6 0 -1.662048 -0.994940 0.573615 14 1 0 -2.438131 0.013798 -1.051442 15 1 0 -2.473578 -1.696175 0.620585 16 1 0 -0.882769 -1.122440 1.298514 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2952105 2.5949132 2.1657385 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7588164516 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.687716019 A.U. after 8 cycles Convg = 0.5708D-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 -0.000019319 -0.000039965 0.000036784 2 6 0.000033833 0.000014828 0.000008899 3 1 -0.000005634 0.000011952 -0.000018053 4 1 -0.000005975 0.000005644 -0.000004921 5 1 0.000000635 -0.000001649 -0.000015980 6 6 -0.000009648 0.000004701 0.000000442 7 1 0.000004976 -0.000006185 0.000003048 8 1 -0.000001974 -0.000005829 -0.000000462 9 6 0.000012673 -0.000019613 -0.000007608 10 1 -0.000003016 0.000005458 0.000001878 11 1 0.000000133 0.000002555 0.000001903 12 6 -0.000001974 0.000029128 -0.000010547 13 6 0.000018401 -0.000027898 0.000021086 14 1 -0.000003415 -0.000003589 0.000008832 15 1 -0.000008462 0.000000058 0.000002246 16 1 -0.000011235 0.000030404 -0.000027545 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039965 RMS 0.000015147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000028731 RMS 0.000011174 Search for a local minimum. Step number 16 out of a maximum of 79 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= -1.93D-07 DEPred=-1.70D-07 R= 1.14D+00 Trust test= 1.14D+00 RLast= 5.55D-03 DXMaxT set to 2.49D+00 ITU= 0 1 1 0 1 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00169 0.00234 0.00856 0.01728 0.02057 Eigenvalues --- 0.02705 0.03278 0.03558 0.03657 0.04622 Eigenvalues --- 0.05155 0.05319 0.05668 0.08743 0.09969 Eigenvalues --- 0.10251 0.12956 0.14635 0.15489 0.15887 Eigenvalues --- 0.16008 0.16196 0.16310 0.18676 0.21843 Eigenvalues --- 0.22911 0.26234 0.28181 0.28724 0.31879 Eigenvalues --- 0.33829 0.33845 0.33999 0.34730 0.35481 Eigenvalues --- 0.36443 0.37171 0.37280 0.37526 0.39155 Eigenvalues --- 0.61411 0.62611 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-2.56545548D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.19898 -0.13676 -0.03098 -0.01622 -0.01502 Iteration 1 RMS(Cart)= 0.00087861 RMS(Int)= 0.00000061 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48650 0.00003 0.00000 0.00002 0.00002 2.48652 R2 2.02573 -0.00002 -0.00001 -0.00001 -0.00003 2.02570 R3 2.02871 0.00001 -0.00001 0.00001 0.00000 2.02871 R4 2.03547 0.00002 -0.00002 0.00004 0.00002 2.03550 R5 2.86259 0.00000 0.00004 -0.00006 -0.00002 2.86257 R6 5.97063 -0.00001 0.00006 -0.00202 -0.00196 5.96867 R7 2.05319 0.00001 -0.00004 0.00006 0.00002 2.05321 R8 2.05539 0.00000 0.00000 0.00002 0.00002 2.05540 R9 2.90887 -0.00001 0.00005 -0.00004 0.00001 2.90888 R10 2.05539 0.00000 -0.00003 0.00002 0.00000 2.05539 R11 2.05319 0.00000 -0.00002 0.00006 0.00005 2.05323 R12 2.86258 -0.00001 0.00004 -0.00006 -0.00002 2.86255 R13 2.48652 0.00001 -0.00001 0.00002 0.00001 2.48653 R14 2.03549 0.00001 -0.00001 0.00000 -0.00001 2.03548 R15 2.02872 0.00001 0.00000 0.00000 0.00000 2.02873 R16 2.02563 0.00002 0.00002 0.00002 0.00004 2.02567 A1 2.13903 0.00003 0.00007 0.00007 0.00013 2.13916 A2 2.11493 -0.00001 0.00003 -0.00012 -0.00009 2.11484 A3 2.02910 -0.00002 -0.00009 0.00005 -0.00004 2.02906 A4 2.07492 -0.00001 0.00006 -0.00008 -0.00001 2.07490 A5 2.21852 0.00001 -0.00002 0.00011 0.00009 2.21862 A6 1.98956 0.00000 -0.00005 -0.00003 -0.00008 1.98949 A7 1.90540 0.00000 0.00001 0.00000 0.00001 1.90541 A8 1.87321 0.00000 -0.00004 0.00002 -0.00002 1.87319 A9 2.03170 0.00001 0.00005 0.00008 0.00013 2.03184 A10 1.85046 0.00000 0.00004 -0.00006 -0.00002 1.85044 A11 1.90952 0.00000 -0.00004 -0.00004 -0.00009 1.90943 A12 1.88477 0.00000 -0.00002 -0.00001 -0.00003 1.88474 A13 1.88478 0.00000 -0.00006 0.00003 -0.00003 1.88475 A14 1.90941 0.00001 0.00007 -0.00003 0.00004 1.90945 A15 2.03178 -0.00002 -0.00005 0.00006 0.00002 2.03180 A16 1.85048 0.00000 0.00001 -0.00006 -0.00005 1.85043 A17 1.87324 0.00001 0.00005 -0.00002 0.00003 1.87327 A18 1.90538 0.00000 -0.00003 0.00001 -0.00001 1.90536 A19 2.21861 -0.00002 -0.00002 -0.00003 -0.00005 2.21856 A20 1.98953 0.00001 -0.00002 0.00009 0.00007 1.98960 A21 2.07487 0.00001 0.00005 -0.00006 -0.00002 2.07485 A22 2.11483 0.00001 0.00003 -0.00001 0.00003 2.11486 A23 2.13931 -0.00002 -0.00002 -0.00006 -0.00008 2.13923 A24 2.02893 0.00001 -0.00001 0.00006 0.00004 2.02897 D1 3.12220 0.00000 0.00019 0.00006 0.00025 3.12245 D2 -0.04122 0.00002 0.00005 0.00047 0.00052 -0.04070 D3 -0.00137 -0.00001 -0.00001 -0.00021 -0.00022 -0.00159 D4 3.11839 0.00000 -0.00016 0.00020 0.00005 3.11844 D5 2.14577 -0.00001 -0.00006 -0.00092 -0.00098 2.14479 D6 -2.13911 -0.00001 -0.00003 -0.00099 -0.00101 -2.14012 D7 -0.02597 -0.00001 -0.00005 -0.00093 -0.00098 -0.02695 D8 -1.01674 0.00000 -0.00020 -0.00053 -0.00073 -1.01747 D9 0.98156 0.00000 -0.00016 -0.00059 -0.00076 0.98081 D10 3.09470 0.00000 -0.00019 -0.00054 -0.00072 3.09397 D11 -2.85406 -0.00001 0.00026 0.00029 0.00054 -2.85352 D12 -0.84753 -0.00001 0.00027 0.00021 0.00049 -0.84705 D13 1.32204 -0.00001 0.00026 0.00025 0.00052 1.32256 D14 1.25948 -0.00001 0.00024 0.00025 0.00050 1.25998 D15 -3.01717 0.00000 0.00026 0.00018 0.00044 -3.01673 D16 -0.84759 -0.00001 0.00025 0.00022 0.00047 -0.84712 D17 -0.74708 0.00000 0.00023 0.00036 0.00058 -0.74649 D18 1.25945 0.00000 0.00024 0.00028 0.00053 1.25998 D19 -2.85415 0.00000 0.00023 0.00033 0.00056 -2.85360 D20 -0.02494 -0.00001 -0.00064 -0.00088 -0.00152 -0.02646 D21 3.09614 -0.00001 -0.00065 -0.00092 -0.00158 3.09457 D22 -2.13816 -0.00001 -0.00057 -0.00094 -0.00151 -2.13967 D23 0.98292 -0.00001 -0.00059 -0.00098 -0.00157 0.98135 D24 2.14670 -0.00001 -0.00060 -0.00086 -0.00146 2.14524 D25 -1.01540 -0.00001 -0.00061 -0.00091 -0.00152 -1.01692 D26 3.11853 0.00001 -0.00002 0.00005 0.00003 3.11857 D27 -0.04027 -0.00003 0.00011 -0.00042 -0.00031 -0.04057 D28 -0.00166 0.00000 0.00000 0.00009 0.00009 -0.00157 D29 3.12272 -0.00003 0.00013 -0.00037 -0.00024 3.12248 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.003399 0.001800 NO RMS Displacement 0.000879 0.001200 YES Predicted change in Energy=-7.154269D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.183488 4.983722 -0.729947 2 6 0 -1.033035 4.428998 -1.046328 3 1 0 -2.558136 5.002627 0.274227 4 1 0 -2.808778 5.431987 -1.478659 5 1 0 -0.722012 4.428077 -2.077586 6 6 0 -0.037572 3.786784 -0.102261 7 1 0 0.136662 2.760015 -0.411926 8 1 0 0.910615 4.304027 -0.230457 9 6 0 -0.396256 3.815652 1.394399 10 1 0 0.507196 3.600516 1.960533 11 1 0 -0.693403 4.822375 1.675018 12 6 0 -1.458887 2.837721 1.851649 13 6 0 -2.128056 1.985800 1.104780 14 1 0 -1.646703 2.859111 2.912062 15 1 0 -2.850205 1.317836 1.534718 16 1 0 -2.000640 1.926091 0.042116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315810 0.000000 3 H 1.071954 2.097344 0.000000 4 H 1.073546 2.084746 1.822027 0.000000 5 H 2.064166 1.077139 3.038500 2.391891 0.000000 6 C 2.536060 1.514809 2.823696 3.504390 2.186692 7 H 3.229412 2.134516 3.572401 4.117399 2.508819 8 H 3.207015 2.111643 3.574210 4.082179 2.468349 9 C 3.011882 2.595926 2.708768 4.085006 3.540602 10 H 4.048669 3.478492 3.769059 5.116446 4.301420 11 H 2.833768 2.770526 2.339217 3.846053 3.773370 12 C 3.434385 3.333434 2.895415 4.432085 4.302453 13 C 3.515228 3.434466 3.158486 4.360476 4.250780 14 H 4.250451 4.302323 3.519026 5.220014 5.311619 15 H 4.360268 4.432069 3.905359 5.099844 5.220301 16 H 3.158895 2.895776 3.135244 3.906041 3.519653 6 7 8 9 10 6 C 0.000000 7 H 1.086510 0.000000 8 H 1.087673 1.736636 0.000000 9 C 1.539312 2.158977 2.141630 0.000000 10 H 2.141632 2.544071 2.336260 1.087666 0.000000 11 H 2.159000 3.049207 2.544089 1.086524 1.736633 12 C 2.595885 2.770484 3.478470 1.514798 2.111681 13 C 3.011746 2.833505 4.048525 2.536015 3.206895 14 H 3.540625 3.773474 4.301521 2.186753 2.468678 15 H 4.084888 3.845865 5.116341 3.504375 4.082167 16 H 2.708627 2.338727 3.768856 2.823679 3.573971 11 12 13 14 15 11 H 0.000000 12 C 2.134483 0.000000 13 C 3.229483 1.315815 0.000000 14 H 2.508678 1.077130 2.064132 0.000000 15 H 4.117435 2.084769 1.073556 2.391866 0.000000 16 H 3.572632 2.097373 1.071940 3.038484 1.821976 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 1.661504 -0.995696 -0.573148 2 6 0 1.631665 -0.048910 0.340122 3 1 0 0.880857 -1.124538 -1.296387 4 1 0 2.473315 -1.696560 -0.620627 5 1 0 2.439739 0.015445 1.049420 6 6 0 0.574012 1.021718 0.512671 7 1 0 0.161890 0.957744 1.515949 8 1 0 1.075796 1.985009 0.455097 9 6 0 -0.574061 1.021734 -0.512711 10 1 0 -1.075872 1.985001 -0.455089 11 1 0 -0.161951 0.957828 -1.516013 12 6 0 -1.631599 -0.049004 -0.340241 13 6 0 -1.661522 -0.995540 0.573292 14 1 0 -2.439450 0.014894 -1.049820 15 1 0 -2.473155 -1.696631 0.620679 16 1 0 -0.881159 -1.124010 1.296883 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2953152 2.5951407 2.1654196 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7575119389 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.687716113 A.U. after 8 cycles Convg = 0.5202D-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 0.000010643 -0.000000603 0.000018720 2 6 0.000016149 -0.000008911 0.000008418 3 1 -0.000004171 -0.000009346 -0.000004222 4 1 -0.000012551 0.000000174 -0.000005056 5 1 -0.000006789 -0.000000058 -0.000008998 6 6 0.000010884 0.000009833 0.000004307 7 1 0.000000786 -0.000001286 -0.000001250 8 1 -0.000009193 -0.000006428 -0.000000653 9 6 0.000002962 0.000010661 0.000005880 10 1 -0.000007076 -0.000001829 0.000000595 11 1 0.000003182 -0.000004907 -0.000006971 12 6 0.000000943 0.000001507 -0.000017930 13 6 0.000005526 -0.000005926 0.000001752 14 1 -0.000001812 0.000003171 0.000012176 15 1 -0.000005160 -0.000000795 0.000002507 16 1 -0.000004322 0.000014742 -0.000009276 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018720 RMS 0.000007740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000016536 RMS 0.000006392 Search for a local minimum. Step number 17 out of a maximum of 79 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 17 DE= -9.43D-08 DEPred=-7.15D-08 R= 1.32D+00 Trust test= 1.32D+00 RLast= 5.04D-03 DXMaxT set to 2.49D+00 ITU= 0 0 1 1 0 1 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00156 0.00233 0.00681 0.01718 0.02087 Eigenvalues --- 0.02752 0.03253 0.03540 0.03734 0.04614 Eigenvalues --- 0.04946 0.05328 0.05407 0.08684 0.10020 Eigenvalues --- 0.10247 0.13225 0.14472 0.15359 0.15970 Eigenvalues --- 0.16073 0.16219 0.16696 0.18949 0.21872 Eigenvalues --- 0.23667 0.26414 0.28300 0.28745 0.31698 Eigenvalues --- 0.33830 0.33848 0.34002 0.34550 0.35931 Eigenvalues --- 0.36813 0.37069 0.37305 0.37878 0.38714 Eigenvalues --- 0.61230 0.62527 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-8.29999776D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.47026 -0.45514 -0.00063 -0.01200 -0.00248 Iteration 1 RMS(Cart)= 0.00061595 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48652 0.00001 0.00001 0.00001 0.00002 2.48654 R2 2.02570 -0.00001 -0.00001 -0.00001 -0.00002 2.02567 R3 2.02871 0.00001 0.00000 0.00003 0.00003 2.02873 R4 2.03550 0.00001 0.00001 0.00001 0.00002 2.03552 R5 2.86257 0.00000 -0.00001 -0.00002 -0.00003 2.86255 R6 5.96867 -0.00002 -0.00094 -0.00113 -0.00207 5.96660 R7 2.05321 0.00000 0.00001 0.00001 0.00001 2.05322 R8 2.05540 -0.00001 0.00001 -0.00003 -0.00002 2.05539 R9 2.90888 -0.00001 0.00001 -0.00001 0.00000 2.90887 R10 2.05539 -0.00001 0.00000 -0.00001 -0.00002 2.05537 R11 2.05323 -0.00001 0.00002 -0.00002 0.00001 2.05324 R12 2.86255 0.00000 -0.00002 0.00000 -0.00001 2.86254 R13 2.48653 0.00001 0.00001 0.00001 0.00001 2.48654 R14 2.03548 0.00001 -0.00001 0.00003 0.00003 2.03551 R15 2.02873 0.00000 0.00000 0.00002 0.00002 2.02874 R16 2.02567 0.00001 0.00002 0.00001 0.00004 2.02571 A1 2.13916 0.00001 0.00006 0.00000 0.00006 2.13922 A2 2.11484 0.00000 -0.00004 0.00001 -0.00003 2.11481 A3 2.02906 -0.00001 -0.00002 -0.00001 -0.00003 2.02903 A4 2.07490 -0.00001 0.00001 -0.00004 -0.00003 2.07487 A5 2.21862 0.00000 0.00004 -0.00002 0.00002 2.21864 A6 1.98949 0.00001 -0.00005 0.00006 0.00001 1.98949 A7 1.90541 0.00000 0.00000 -0.00004 -0.00004 1.90537 A8 1.87319 0.00000 -0.00001 0.00004 0.00003 1.87322 A9 2.03184 -0.00001 0.00007 -0.00003 0.00004 2.03188 A10 1.85044 0.00000 -0.00001 0.00000 -0.00001 1.85043 A11 1.90943 0.00000 -0.00004 0.00001 -0.00003 1.90940 A12 1.88474 0.00001 -0.00001 0.00003 0.00002 1.88476 A13 1.88475 0.00001 -0.00002 0.00001 -0.00001 1.88474 A14 1.90945 0.00000 0.00003 -0.00002 0.00000 1.90946 A15 2.03180 -0.00001 0.00000 -0.00001 -0.00002 2.03178 A16 1.85043 0.00000 -0.00003 0.00001 -0.00002 1.85041 A17 1.87327 0.00000 0.00003 -0.00001 0.00002 1.87328 A18 1.90536 0.00001 -0.00001 0.00003 0.00002 1.90538 A19 2.21856 0.00000 -0.00004 0.00000 -0.00004 2.21852 A20 1.98960 0.00000 0.00004 -0.00002 0.00002 1.98962 A21 2.07485 0.00000 0.00000 0.00002 0.00002 2.07487 A22 2.11486 0.00000 0.00002 0.00001 0.00003 2.11489 A23 2.13923 -0.00001 -0.00004 -0.00004 -0.00008 2.13915 A24 2.02897 0.00001 0.00002 0.00003 0.00005 2.02902 D1 3.12245 0.00000 0.00009 -0.00011 -0.00002 3.12244 D2 -0.04070 0.00000 0.00024 -0.00017 0.00007 -0.04063 D3 -0.00159 0.00000 -0.00010 0.00015 0.00006 -0.00153 D4 3.11844 0.00001 0.00005 0.00009 0.00015 3.11859 D5 2.14479 0.00000 -0.00048 0.00012 -0.00036 2.14443 D6 -2.14012 0.00000 -0.00050 0.00012 -0.00038 -2.14050 D7 -0.02695 0.00001 -0.00048 0.00017 -0.00031 -0.02726 D8 -1.01747 0.00000 -0.00034 0.00006 -0.00027 -1.01774 D9 0.98081 0.00000 -0.00036 0.00006 -0.00029 0.98051 D10 3.09397 0.00001 -0.00034 0.00011 -0.00022 3.09375 D11 -2.85352 -0.00001 0.00031 -0.00022 0.00008 -2.85344 D12 -0.84705 0.00000 0.00028 -0.00022 0.00007 -0.84698 D13 1.32256 0.00000 0.00029 -0.00021 0.00008 1.32264 D14 1.25998 0.00000 0.00029 -0.00015 0.00014 1.26012 D15 -3.01673 0.00000 0.00026 -0.00014 0.00012 -3.01661 D16 -0.84712 0.00000 0.00027 -0.00014 0.00013 -0.84699 D17 -0.74649 0.00000 0.00033 -0.00017 0.00016 -0.74633 D18 1.25998 0.00000 0.00030 -0.00016 0.00014 1.26012 D19 -2.85360 0.00000 0.00031 -0.00016 0.00016 -2.85344 D20 -0.02646 0.00000 -0.00079 -0.00030 -0.00109 -0.02754 D21 3.09457 0.00000 -0.00076 -0.00028 -0.00104 3.09353 D22 -2.13967 0.00000 -0.00078 -0.00030 -0.00108 -2.14075 D23 0.98135 0.00000 -0.00075 -0.00028 -0.00103 0.98032 D24 2.14524 0.00000 -0.00076 -0.00032 -0.00108 2.14416 D25 -1.01692 0.00000 -0.00073 -0.00030 -0.00103 -1.01795 D26 3.11857 0.00000 0.00007 -0.00001 0.00006 3.11862 D27 -0.04057 -0.00001 -0.00010 -0.00002 -0.00012 -0.04070 D28 -0.00157 0.00000 0.00004 -0.00003 0.00001 -0.00156 D29 3.12248 -0.00001 -0.00013 -0.00004 -0.00017 3.12231 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002757 0.001800 NO RMS Displacement 0.000616 0.001200 YES Predicted change in Energy=-2.798311D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.183594 4.983252 -0.730060 2 6 0 -1.032908 4.428898 -1.046291 3 1 0 -2.558469 5.001990 0.274019 4 1 0 -2.808911 5.431331 -1.478883 5 1 0 -0.721738 4.428159 -2.077517 6 6 0 -0.037444 3.786827 -0.102152 7 1 0 0.136837 2.760044 -0.411766 8 1 0 0.910725 4.304084 -0.230352 9 6 0 -0.396155 3.815700 1.394500 10 1 0 0.507324 3.600755 1.960645 11 1 0 -0.693470 4.822388 1.675077 12 6 0 -1.458619 2.837598 1.851751 13 6 0 -2.128398 1.986335 1.104668 14 1 0 -1.645766 2.858261 2.912312 15 1 0 -2.850412 1.318167 1.534538 16 1 0 -2.001699 1.927550 0.041848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315823 0.000000 3 H 1.071941 2.097377 0.000000 4 H 1.073560 2.084753 1.822010 0.000000 5 H 2.064169 1.077151 3.038517 2.391863 0.000000 6 C 2.536072 1.514795 2.823773 3.504399 2.186695 7 H 3.229298 2.134479 3.572296 4.117274 2.508882 8 H 3.207147 2.111645 3.574461 4.082304 2.468269 9 C 3.011955 2.595944 2.708941 4.085093 3.540623 10 H 4.048732 3.478477 3.769251 5.116520 4.301389 11 H 2.833907 2.770540 2.339538 3.846214 3.773351 12 C 3.434409 3.333483 2.895427 4.432139 4.302560 13 C 3.514369 3.434071 3.157390 4.359568 4.250589 14 H 4.251084 4.302677 3.519828 5.220746 5.311949 15 H 4.359575 4.431777 3.904445 5.099073 5.220177 16 H 3.156936 2.894710 3.133062 3.903933 3.518956 6 7 8 9 10 6 C 0.000000 7 H 1.086516 0.000000 8 H 1.087665 1.736627 0.000000 9 C 1.539309 2.158955 2.141634 0.000000 10 H 2.141618 2.544089 2.336209 1.087656 0.000000 11 H 2.159004 3.049194 2.544158 1.086527 1.736618 12 C 2.595864 2.770379 3.478437 1.514791 2.111681 13 C 3.011690 2.833635 4.048520 2.535990 3.207191 14 H 3.540611 3.773170 4.301440 2.186772 2.468352 15 H 4.084828 3.845876 5.116316 3.504377 4.082421 16 H 2.708495 2.339262 3.768849 2.823570 3.574435 11 12 13 14 15 11 H 0.000000 12 C 2.134492 0.000000 13 C 3.229177 1.315821 0.000000 14 H 2.509066 1.077145 2.064162 0.000000 15 H 4.117246 2.084797 1.073564 2.391928 0.000000 16 H 3.571972 2.097348 1.071958 3.038498 1.822027 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 -1.661266 -0.995723 0.573178 2 6 0 -1.631664 -0.048718 -0.339890 3 1 0 -0.880439 -1.124819 1.296159 4 1 0 -2.473086 -1.696595 0.620684 5 1 0 -2.439972 0.015806 -1.048925 6 6 0 -0.573993 1.021846 -0.512601 7 1 0 -0.162023 0.957789 -1.515943 8 1 0 -1.075700 1.985168 -0.455018 9 6 0 0.574266 1.021848 0.512568 10 1 0 1.076029 1.985126 0.454893 11 1 0 0.162345 0.957903 1.515949 12 6 0 1.631783 -0.048860 0.339837 13 6 0 1.660915 -0.996025 -0.573079 14 1 0 2.440305 0.015608 1.048622 15 1 0 2.472550 -1.697105 -0.620777 16 1 0 0.879744 -1.125086 -1.295720 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2949728 2.5957213 2.1654354 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7607398640 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.687716149 A.U. after 14 cycles Convg = 0.4086D-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 0.000014230 -0.000000085 -0.000004827 2 6 0.000000254 0.000001932 0.000001837 3 1 -0.000000767 -0.000011247 0.000007103 4 1 -0.000004366 0.000000376 0.000001306 5 1 -0.000007769 -0.000001093 -0.000000315 6 6 0.000013218 0.000000181 0.000000450 7 1 0.000000063 -0.000000521 0.000001166 8 1 -0.000006745 -0.000000602 -0.000000861 9 6 -0.000000173 0.000017606 0.000006277 10 1 -0.000004106 -0.000005749 0.000001912 11 1 0.000001060 -0.000003548 -0.000006845 12 6 -0.000004554 -0.000007991 -0.000007383 13 6 0.000002343 0.000002581 -0.000008782 14 1 0.000000328 0.000002748 0.000001214 15 1 0.000000766 0.000002481 0.000000052 16 1 -0.000003783 0.000002930 0.000007696 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017606 RMS 0.000005602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000017132 RMS 0.000004799 Search for a local minimum. Step number 18 out of a maximum of 79 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 17 18 DE= -3.61D-08 DEPred=-2.80D-08 R= 1.29D+00 Trust test= 1.29D+00 RLast= 3.44D-03 DXMaxT set to 2.49D+00 ITU= 0 0 0 1 1 0 1 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00137 0.00252 0.00518 0.01698 0.02099 Eigenvalues --- 0.02802 0.03213 0.03542 0.03729 0.04431 Eigenvalues --- 0.04880 0.05304 0.05509 0.08747 0.10012 Eigenvalues --- 0.10241 0.13257 0.14679 0.15419 0.15957 Eigenvalues --- 0.16085 0.16245 0.16685 0.18907 0.21838 Eigenvalues --- 0.24374 0.26060 0.28429 0.28818 0.32114 Eigenvalues --- 0.33848 0.33886 0.33980 0.34912 0.35818 Eigenvalues --- 0.37011 0.37230 0.37338 0.37955 0.39881 Eigenvalues --- 0.61345 0.63067 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-3.76710430D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.65547 -0.80797 0.07861 0.06241 0.01147 Iteration 1 RMS(Cart)= 0.00034257 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48654 -0.00001 0.00001 -0.00002 0.00000 2.48654 R2 2.02567 0.00000 -0.00001 0.00001 0.00000 2.02568 R3 2.02873 0.00000 0.00002 -0.00002 0.00000 2.02874 R4 2.03552 0.00000 0.00001 -0.00001 0.00000 2.03552 R5 2.86255 0.00000 0.00000 -0.00001 -0.00002 2.86253 R6 5.96660 -0.00001 -0.00101 -0.00107 -0.00208 5.96452 R7 2.05322 0.00000 0.00001 0.00000 0.00001 2.05323 R8 2.05539 -0.00001 -0.00002 0.00000 -0.00002 2.05537 R9 2.90887 0.00000 0.00000 0.00000 0.00000 2.90887 R10 2.05537 0.00000 -0.00001 0.00000 -0.00001 2.05537 R11 2.05324 -0.00001 -0.00001 0.00000 0.00000 2.05323 R12 2.86254 0.00001 0.00000 0.00000 0.00000 2.86254 R13 2.48654 0.00000 0.00000 -0.00001 0.00000 2.48654 R14 2.03551 0.00000 0.00002 -0.00002 0.00001 2.03551 R15 2.02874 0.00000 0.00001 -0.00001 0.00000 2.02874 R16 2.02571 -0.00001 0.00001 -0.00002 -0.00001 2.02570 A1 2.13922 0.00000 0.00001 -0.00003 -0.00002 2.13920 A2 2.11481 0.00000 0.00000 0.00001 0.00002 2.11483 A3 2.02903 0.00000 -0.00001 0.00002 0.00001 2.02903 A4 2.07487 0.00000 -0.00003 0.00003 -0.00001 2.07487 A5 2.21864 -0.00001 0.00000 -0.00005 -0.00005 2.21859 A6 1.98949 0.00001 0.00004 0.00002 0.00006 1.98956 A7 1.90537 0.00001 -0.00002 0.00003 0.00001 1.90538 A8 1.87322 0.00000 0.00002 -0.00001 0.00001 1.87323 A9 2.03188 -0.00002 0.00000 -0.00006 -0.00006 2.03182 A10 1.85043 0.00000 -0.00001 0.00003 0.00002 1.85045 A11 1.90940 0.00000 -0.00001 0.00002 0.00001 1.90941 A12 1.88476 0.00001 0.00002 0.00000 0.00001 1.88477 A13 1.88474 0.00001 0.00001 0.00000 0.00001 1.88475 A14 1.90946 0.00000 -0.00002 0.00000 -0.00003 1.90943 A15 2.03178 0.00000 0.00001 -0.00001 0.00000 2.03178 A16 1.85041 0.00000 0.00000 0.00003 0.00003 1.85045 A17 1.87328 -0.00001 -0.00001 -0.00002 -0.00003 1.87325 A18 1.90538 0.00001 0.00001 0.00000 0.00002 1.90540 A19 2.21852 0.00001 0.00000 0.00000 0.00001 2.21852 A20 1.98962 -0.00001 -0.00001 -0.00001 -0.00001 1.98961 A21 2.07487 0.00000 0.00001 0.00000 0.00001 2.07488 A22 2.11489 0.00000 0.00001 -0.00002 -0.00001 2.11488 A23 2.13915 0.00000 -0.00004 0.00002 -0.00002 2.13913 A24 2.02902 0.00000 0.00002 0.00000 0.00002 2.02905 D1 3.12244 0.00000 -0.00008 -0.00002 -0.00010 3.12234 D2 -0.04063 0.00000 -0.00001 0.00002 0.00001 -0.04062 D3 -0.00153 0.00000 0.00006 -0.00012 -0.00007 -0.00160 D4 3.11859 0.00000 0.00013 -0.00008 0.00005 3.11863 D5 2.14443 0.00000 -0.00007 -0.00033 -0.00040 2.14403 D6 -2.14050 0.00000 -0.00007 -0.00029 -0.00036 -2.14086 D7 -0.02726 0.00001 -0.00004 -0.00033 -0.00037 -0.02764 D8 -1.01774 0.00000 0.00000 -0.00029 -0.00029 -1.01804 D9 0.98051 0.00000 0.00000 -0.00025 -0.00025 0.98026 D10 3.09375 0.00001 0.00003 -0.00030 -0.00027 3.09348 D11 -2.85344 0.00000 -0.00009 0.00003 -0.00006 -2.85349 D12 -0.84698 0.00000 -0.00009 0.00006 -0.00003 -0.84701 D13 1.32264 0.00000 -0.00009 0.00006 -0.00003 1.32261 D14 1.26012 0.00000 -0.00006 0.00003 -0.00003 1.26009 D15 -3.01661 0.00000 -0.00006 0.00006 0.00000 -3.01661 D16 -0.84699 0.00000 -0.00006 0.00006 0.00000 -0.84699 D17 -0.74633 0.00000 -0.00006 -0.00001 -0.00007 -0.74640 D18 1.26012 0.00000 -0.00006 0.00002 -0.00004 1.26008 D19 -2.85344 0.00000 -0.00005 0.00001 -0.00004 -2.85348 D20 -0.02754 0.00000 -0.00035 -0.00003 -0.00039 -0.02793 D21 3.09353 0.00000 -0.00033 -0.00002 -0.00035 3.09318 D22 -2.14075 0.00000 -0.00036 -0.00001 -0.00038 -2.14113 D23 0.98032 0.00000 -0.00034 0.00000 -0.00034 0.97999 D24 2.14416 0.00000 -0.00037 -0.00004 -0.00041 2.14375 D25 -1.01795 0.00000 -0.00034 -0.00002 -0.00036 -1.01832 D26 3.11862 0.00000 0.00004 -0.00001 0.00003 3.11865 D27 -0.04070 0.00000 -0.00007 0.00000 -0.00008 -0.04077 D28 -0.00156 0.00000 0.00001 -0.00003 -0.00001 -0.00157 D29 3.12231 0.00000 -0.00010 -0.00002 -0.00012 3.12219 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001486 0.001800 YES RMS Displacement 0.000343 0.001200 YES Predicted change in Energy=-9.771143D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3158 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0719 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0736 -DE/DX = 0.0 ! ! R4 R(2,5) 1.0772 -DE/DX = 0.0 ! ! R5 R(2,6) 1.5148 -DE/DX = 0.0 ! ! R6 R(3,13) 3.1574 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0865 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0877 -DE/DX = 0.0 ! ! R9 R(6,9) 1.5393 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0877 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0865 -DE/DX = 0.0 ! ! R12 R(9,12) 1.5148 -DE/DX = 0.0 ! ! R13 R(12,13) 1.3158 -DE/DX = 0.0 ! ! R14 R(12,14) 1.0771 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0736 -DE/DX = 0.0 ! ! R16 R(13,16) 1.072 -DE/DX = 0.0 ! ! A1 A(2,1,3) 122.5684 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.1699 -DE/DX = 0.0 ! ! A3 A(3,1,4) 116.2546 -DE/DX = 0.0 ! ! A4 A(1,2,5) 118.8815 -DE/DX = 0.0 ! ! A5 A(1,2,6) 127.1188 -DE/DX = 0.0 ! ! A6 A(5,2,6) 113.9897 -DE/DX = 0.0 ! ! A7 A(2,6,7) 109.1696 -DE/DX = 0.0 ! ! A8 A(2,6,8) 107.3277 -DE/DX = 0.0 ! ! A9 A(2,6,9) 116.4179 -DE/DX = 0.0 ! ! A10 A(7,6,8) 106.0218 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.4005 -DE/DX = 0.0 ! ! A12 A(8,6,9) 107.9885 -DE/DX = 0.0 ! ! A13 A(6,9,10) 107.9878 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.4037 -DE/DX = 0.0 ! ! A15 A(6,9,12) 116.4124 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.0209 -DE/DX = 0.0 ! ! A17 A(10,9,12) 107.3313 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.1703 -DE/DX = 0.0 ! ! A19 A(9,12,13) 127.1117 -DE/DX = 0.0 ! ! A20 A(9,12,14) 113.9968 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.8815 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.1741 -DE/DX = 0.0 ! ! A23 A(12,13,16) 122.5641 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.2545 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 178.9024 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -2.3278 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) -0.0879 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) 178.6819 -DE/DX = 0.0 ! ! D5 D(1,2,6,7) 122.8666 -DE/DX = 0.0 ! ! D6 D(1,2,6,8) -122.6418 -DE/DX = 0.0 ! ! D7 D(1,2,6,9) -1.5621 -DE/DX = 0.0 ! ! D8 D(5,2,6,7) -58.3124 -DE/DX = 0.0 ! ! D9 D(5,2,6,8) 56.1792 -DE/DX = 0.0 ! ! D10 D(5,2,6,9) 177.2588 -DE/DX = 0.0 ! ! D11 D(2,6,9,10) -163.4898 -DE/DX = 0.0 ! ! D12 D(2,6,9,11) -48.5284 -DE/DX = 0.0 ! ! D13 D(2,6,9,12) 75.7817 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 72.1996 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -172.839 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -48.5289 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -42.7616 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 72.1998 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -163.4901 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -1.5782 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 177.246 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -122.6559 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 56.1683 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 122.8514 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -58.3245 -DE/DX = 0.0 ! ! D26 D(9,12,13,15) 178.6838 -DE/DX = 0.0 ! ! D27 D(9,12,13,16) -2.3318 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) -0.0894 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) 178.895 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.183594 4.983252 -0.730060 2 6 0 -1.032908 4.428898 -1.046291 3 1 0 -2.558469 5.001990 0.274019 4 1 0 -2.808911 5.431331 -1.478883 5 1 0 -0.721738 4.428159 -2.077517 6 6 0 -0.037444 3.786827 -0.102152 7 1 0 0.136837 2.760044 -0.411766 8 1 0 0.910725 4.304084 -0.230352 9 6 0 -0.396155 3.815700 1.394500 10 1 0 0.507324 3.600755 1.960645 11 1 0 -0.693470 4.822388 1.675077 12 6 0 -1.458619 2.837598 1.851751 13 6 0 -2.128398 1.986335 1.104668 14 1 0 -1.645766 2.858261 2.912312 15 1 0 -2.850412 1.318167 1.534538 16 1 0 -2.001699 1.927550 0.041848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315823 0.000000 3 H 1.071941 2.097377 0.000000 4 H 1.073560 2.084753 1.822010 0.000000 5 H 2.064169 1.077151 3.038517 2.391863 0.000000 6 C 2.536072 1.514795 2.823773 3.504399 2.186695 7 H 3.229298 2.134479 3.572296 4.117274 2.508882 8 H 3.207147 2.111645 3.574461 4.082304 2.468269 9 C 3.011955 2.595944 2.708941 4.085093 3.540623 10 H 4.048732 3.478477 3.769251 5.116520 4.301389 11 H 2.833907 2.770540 2.339538 3.846214 3.773351 12 C 3.434409 3.333483 2.895427 4.432139 4.302560 13 C 3.514369 3.434071 3.157390 4.359568 4.250589 14 H 4.251084 4.302677 3.519828 5.220746 5.311949 15 H 4.359575 4.431777 3.904445 5.099073 5.220177 16 H 3.156936 2.894710 3.133062 3.903933 3.518956 6 7 8 9 10 6 C 0.000000 7 H 1.086516 0.000000 8 H 1.087665 1.736627 0.000000 9 C 1.539309 2.158955 2.141634 0.000000 10 H 2.141618 2.544089 2.336209 1.087656 0.000000 11 H 2.159004 3.049194 2.544158 1.086527 1.736618 12 C 2.595864 2.770379 3.478437 1.514791 2.111681 13 C 3.011690 2.833635 4.048520 2.535990 3.207191 14 H 3.540611 3.773170 4.301440 2.186772 2.468352 15 H 4.084828 3.845876 5.116316 3.504377 4.082421 16 H 2.708495 2.339262 3.768849 2.823570 3.574435 11 12 13 14 15 11 H 0.000000 12 C 2.134492 0.000000 13 C 3.229177 1.315821 0.000000 14 H 2.509066 1.077145 2.064162 0.000000 15 H 4.117246 2.084797 1.073564 2.391928 0.000000 16 H 3.571972 2.097348 1.071958 3.038498 1.822027 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 -1.661266 -0.995723 0.573178 2 6 0 -1.631664 -0.048718 -0.339890 3 1 0 -0.880439 -1.124819 1.296159 4 1 0 -2.473086 -1.696595 0.620684 5 1 0 -2.439972 0.015806 -1.048925 6 6 0 -0.573993 1.021846 -0.512601 7 1 0 -0.162023 0.957789 -1.515943 8 1 0 -1.075700 1.985168 -0.455018 9 6 0 0.574266 1.021848 0.512568 10 1 0 1.076029 1.985126 0.454893 11 1 0 0.162345 0.957903 1.515949 12 6 0 1.631783 -0.048860 0.339837 13 6 0 1.660915 -0.996025 -0.573079 14 1 0 2.440305 0.015608 1.048622 15 1 0 2.472550 -1.697105 -0.620777 16 1 0 0.879744 -1.125086 -1.295720 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2949728 2.5957213 2.1654354 ********************************************************************** 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 -- -11.17060 -11.17048 -11.16870 -11.16845 -11.15250 Alpha occ. eigenvalues -- -11.15248 -1.09939 -1.04289 -0.97395 -0.88534 Alpha occ. eigenvalues -- -0.76331 -0.72000 -0.65807 -0.64876 -0.59783 Alpha occ. eigenvalues -- -0.58970 -0.54561 -0.53765 -0.49746 -0.47443 Alpha occ. eigenvalues -- -0.45867 -0.36993 -0.34767 Alpha virt. eigenvalues -- 0.19446 0.19970 0.26774 0.29713 0.31368 Alpha virt. eigenvalues -- 0.32281 0.34367 0.36165 0.36919 0.38837 Alpha virt. eigenvalues -- 0.39062 0.39236 0.40768 0.51503 0.52369 Alpha virt. eigenvalues -- 0.58873 0.64710 0.85309 0.90943 0.91950 Alpha virt. eigenvalues -- 0.94941 0.99226 1.03980 1.05957 1.07813 Alpha virt. eigenvalues -- 1.09172 1.09410 1.11293 1.11756 1.15044 Alpha virt. eigenvalues -- 1.19449 1.21597 1.33701 1.33740 1.36437 Alpha virt. eigenvalues -- 1.37470 1.38146 1.40897 1.42917 1.43966 Alpha virt. eigenvalues -- 1.44882 1.48453 1.51471 1.63177 1.65932 Alpha virt. eigenvalues -- 1.70905 1.78128 1.99486 2.04422 2.26753 Alpha virt. eigenvalues -- 2.65518 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.202803 0.548297 0.396642 0.397008 -0.044977 -0.069799 2 C 0.548297 5.255844 -0.049620 -0.052366 0.403811 0.268247 3 H 0.396642 -0.049620 0.455073 -0.021471 0.002265 -0.002900 4 H 0.397008 -0.052366 -0.021471 0.468728 -0.002729 0.002537 5 H -0.044977 0.403811 0.002265 -0.002729 0.465909 -0.042435 6 C -0.069799 0.268247 -0.002900 0.002537 -0.042435 5.429638 7 H 0.000876 -0.048615 0.000042 -0.000053 -0.000362 0.382915 8 H 0.001053 -0.050670 0.000025 -0.000058 -0.000820 0.390264 9 C -0.003157 -0.072113 -0.001312 0.000014 0.002273 0.257378 10 H -0.000034 0.003273 0.000093 0.000000 -0.000028 -0.041966 11 H 0.002148 -0.002280 0.000038 -0.000044 0.000023 -0.042165 12 C -0.001525 0.003946 0.001305 0.000007 -0.000068 -0.072125 13 C -0.002586 -0.001529 0.001266 0.000034 0.000024 -0.003165 14 H 0.000024 -0.000068 0.000027 0.000000 0.000000 0.002273 15 H 0.000034 0.000007 0.000010 0.000000 0.000000 0.000014 16 H 0.001268 0.001305 0.000022 0.000010 0.000027 -0.001318 7 8 9 10 11 12 1 C 0.000876 0.001053 -0.003157 -0.000034 0.002148 -0.001525 2 C -0.048615 -0.050670 -0.072113 0.003273 -0.002280 0.003946 3 H 0.000042 0.000025 -0.001312 0.000093 0.000038 0.001305 4 H -0.000053 -0.000058 0.000014 0.000000 -0.000044 0.000007 5 H -0.000362 -0.000820 0.002273 -0.000028 0.000023 -0.000068 6 C 0.382915 0.390264 0.257378 -0.041966 -0.042165 -0.072125 7 H 0.509674 -0.028481 -0.042174 -0.001063 0.003378 -0.002279 8 H -0.028481 0.506702 -0.041964 -0.003292 -0.001062 0.003273 9 C -0.042174 -0.041964 5.429605 0.390263 0.382911 0.268261 10 H -0.001063 -0.003292 0.390263 0.506709 -0.028484 -0.050666 11 H 0.003378 -0.001062 0.382911 -0.028484 0.509677 -0.048614 12 C -0.002279 0.003273 0.268261 -0.050666 -0.048614 5.255861 13 C 0.002149 -0.000034 -0.069820 0.001055 0.000875 0.548287 14 H 0.000023 -0.000028 -0.042422 -0.000821 -0.000361 0.403811 15 H -0.000044 0.000000 0.002537 -0.000058 -0.000053 -0.052358 16 H 0.000037 0.000093 -0.002900 0.000025 0.000042 -0.049627 13 14 15 16 1 C -0.002586 0.000024 0.000034 0.001268 2 C -0.001529 -0.000068 0.000007 0.001305 3 H 0.001266 0.000027 0.000010 0.000022 4 H 0.000034 0.000000 0.000000 0.000010 5 H 0.000024 0.000000 0.000000 0.000027 6 C -0.003165 0.002273 0.000014 -0.001318 7 H 0.002149 0.000023 -0.000044 0.000037 8 H -0.000034 -0.000028 0.000000 0.000093 9 C -0.069820 -0.042422 0.002537 -0.002900 10 H 0.001055 -0.000821 -0.000058 0.000025 11 H 0.000875 -0.000361 -0.000053 0.000042 12 C 0.548287 0.403811 -0.052358 -0.049627 13 C 5.202835 -0.044975 0.397005 0.396643 14 H -0.044975 0.465890 -0.002728 0.002265 15 H 0.397005 -0.002728 0.468721 -0.021469 16 H 0.396643 0.002265 -0.021469 0.455077 Mulliken atomic charges: 1 1 C -0.428074 2 C -0.207471 3 H 0.218495 4 H 0.208381 5 H 0.217087 6 C -0.457394 7 H 0.223977 8 H 0.224998 9 C -0.457382 10 H 0.224995 11 H 0.223970 12 C -0.207488 13 C -0.428065 14 H 0.217090 15 H 0.208381 16 H 0.218501 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.001198 2 C 0.009616 6 C -0.008420 9 C -0.008417 12 C 0.009602 13 C -0.001183 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 655.0557 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.4558 Z= 0.0000 Tot= 0.4558 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.6961 YY= -38.4516 ZZ= -38.4953 XY= 0.0005 XZ= 2.1555 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1484 YY= 0.0961 ZZ= 0.0524 XY= 0.0005 XZ= 2.1555 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0011 YYY= 2.3651 ZZZ= 0.0012 XYY= 0.0012 XXY= -5.0050 XXZ= 0.0007 XZZ= -0.0018 YZZ= -0.5505 YYZ= -0.0010 XYZ= 3.3126 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -515.8456 YYYY= -243.1645 ZZZZ= -130.5847 XXXY= 0.0061 XXXZ= 19.6777 YYYX= -0.0033 YYYZ= 0.0020 ZZZX= 5.0545 ZZZY= -0.0016 XXYY= -117.4672 XXZZ= -111.0658 YYZZ= -63.4182 XXYZ= -0.0016 YYXZ= -4.3232 ZZXY= 0.0015 N-N= 2.237607398640D+02 E-N=-9.857791722256D+02 KE= 2.312700132629D+02 1|1|UNPC-CHWS-LAP03|FOpt|RHF|3-21G|C6H10|XX108|05-Nov-2011|0||# opt hf /3-21g geom=connectivity||Title Card Required||0,1|C,-2.1835944,4.9832 518112,-0.7300601422|C,-1.0329080235,4.4288983135,-1.046290955|H,-2.55 84689659,5.0019896985,0.2740191624|H,-2.8089112854,5.4313308328,-1.478 8828893|H,-0.7217384049,4.4281588458,-2.0775172988|C,-0.0374441864,3.7 868268379,-0.1021519462|H,0.1368369394,2.7600437915,-0.4117656755|H,0. 9107249192,4.3040843094,-0.2303519459|C,-0.3961549075,3.8157003128,1.3 944997474|H,0.5073236816,3.6007546952,1.9606450995|H,-0.6934701112,4.8 22388076,1.6750766498|C,-1.4586193702,2.8375981429,1.851750703|C,-2.12 83980994,1.9863347358,1.1046684666|H,-1.6457661274,2.8582608931,2.9123 116933|H,-2.8504115679,1.3181670902,1.5345382223|H,-2.0016987805,1.927 5498633,0.0418483487||Version=IA32W-G09RevB.01|State=1-A|HF=-231.68771 61|RMSD=4.086e-009|RMSF=5.602e-006|Dipole=0.1723468,0.0281627,0.040750 5|Quadrupole=0.132006,-1.567456,1.43545,0.1816171,-0.3816246,0.3627581 |PG=C01 [X(C6H10)]||@ A SCIENTIST IS SOMEONE WHOSE CURIOSITY SURVIVES EDUCATION'S ASSAULTS ON IT. - SIR HERMANN BONDI Job cpu time: 0 days 0 hours 2 minutes 15.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat Nov 05 10:03:31 2011.