Entering Link 1 = C:\G09W\l1.exe PID= 948. 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 09-Dec-2010 ****************************************** %mem=250MB %chk=\\icfs16.cc.ic.ac.uk\dm108\mod3\react_gauche.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 -2.95165 0.54707 0. H -2.595 -0.46174 0. H -4.02165 0.54709 0. C -2.43831 1.27303 1.2574 H -1.36831 1.27302 1.2574 H -2.79498 0.76863 2.13106 C -2.43831 1.27303 -1.2574 H -1.36831 1.27319 -1.25731 C -2.95163 2.72496 1.25741 H -2.98156 3.09268 2.26179 C -4.36705 2.76902 0.65222 H -4.90356 3.60017 1.05995 H -4.88347 1.86163 0.88638 C -2.95142 0.54691 -2.51481 H -2.6555 1.09162 -3.38695 H -2.53635 -0.4386 -2.5519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.54 estimate D2E/DX2 ! ! R4 R(1,7) 1.54 estimate D2E/DX2 ! ! R5 R(4,5) 1.07 estimate D2E/DX2 ! ! R6 R(4,6) 1.07 estimate D2E/DX2 ! ! R7 R(4,9) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 estimate D2E/DX2 ! ! R9 R(7,14) 1.54 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,11) 1.54 estimate D2E/DX2 ! ! R12 R(11,12) 1.07 estimate D2E/DX2 ! ! R13 R(11,13) 1.07 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,7) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,7) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,7) 109.4713 estimate D2E/DX2 ! ! A7 A(1,4,5) 109.4712 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.4712 estimate D2E/DX2 ! ! A9 A(1,4,9) 109.4712 estimate D2E/DX2 ! ! A10 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,4,9) 109.4713 estimate D2E/DX2 ! ! A12 A(6,4,9) 109.4712 estimate D2E/DX2 ! ! A13 A(1,7,8) 109.4712 estimate D2E/DX2 ! ! A14 A(1,7,14) 109.4712 estimate D2E/DX2 ! ! A15 A(8,7,14) 109.4712 estimate D2E/DX2 ! ! A16 A(4,9,10) 109.4712 estimate D2E/DX2 ! ! A17 A(4,9,11) 109.4712 estimate D2E/DX2 ! ! A18 A(10,9,11) 109.4713 estimate D2E/DX2 ! ! A19 A(9,11,12) 109.4712 estimate D2E/DX2 ! ! A20 A(9,11,13) 109.4712 estimate D2E/DX2 ! ! A21 A(12,11,13) 109.4712 estimate D2E/DX2 ! ! A22 A(7,14,15) 109.4712 estimate D2E/DX2 ! ! A23 A(7,14,16) 109.4712 estimate D2E/DX2 ! ! A24 A(15,14,16) 109.4713 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 60.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -60.0 estimate D2E/DX2 ! ! D3 D(2,1,4,9) -180.0 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 180.0 estimate D2E/DX2 ! ! D5 D(3,1,4,6) 60.0 estimate D2E/DX2 ! ! D6 D(3,1,4,9) -60.0 estimate D2E/DX2 ! ! D7 D(7,1,4,5) -60.0 estimate D2E/DX2 ! ! D8 D(7,1,4,6) -180.0 estimate D2E/DX2 ! ! D9 D(7,1,4,9) 60.0 estimate D2E/DX2 ! ! D10 D(2,1,7,8) -60.0111 estimate D2E/DX2 ! ! D11 D(2,1,7,14) 59.9889 estimate D2E/DX2 ! ! D12 D(3,1,7,8) 179.9889 estimate D2E/DX2 ! ! D13 D(3,1,7,14) -60.0111 estimate D2E/DX2 ! ! D14 D(4,1,7,8) 59.9889 estimate D2E/DX2 ! ! D15 D(4,1,7,14) 179.9889 estimate D2E/DX2 ! ! D16 D(1,4,9,10) 155.3663 estimate D2E/DX2 ! ! D17 D(1,4,9,11) 35.3663 estimate D2E/DX2 ! ! D18 D(5,4,9,10) -84.6337 estimate D2E/DX2 ! ! D19 D(5,4,9,11) 155.3663 estimate D2E/DX2 ! ! D20 D(6,4,9,10) 35.3663 estimate D2E/DX2 ! ! D21 D(6,4,9,11) -84.6337 estimate D2E/DX2 ! ! D22 D(1,7,14,15) 175.8576 estimate D2E/DX2 ! ! D23 D(1,7,14,16) -64.1424 estimate D2E/DX2 ! ! D24 D(8,7,14,15) -64.1424 estimate D2E/DX2 ! ! D25 D(8,7,14,16) 55.8576 estimate D2E/DX2 ! ! D26 D(4,9,11,12) 152.4886 estimate D2E/DX2 ! ! D27 D(4,9,11,13) 32.4886 estimate D2E/DX2 ! ! D28 D(10,9,11,12) 32.4886 estimate D2E/DX2 ! ! D29 D(10,9,11,13) -87.5114 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.951654 0.547074 0.000000 2 1 0 -2.594999 -0.461736 0.000000 3 1 0 -4.021654 0.547087 0.000000 4 6 0 -2.438312 1.273030 1.257405 5 1 0 -1.368312 1.273017 1.257405 6 1 0 -2.794984 0.768631 2.131056 7 6 0 -2.438312 1.273030 -1.257405 8 1 0 -1.368312 1.273186 -1.257307 9 6 0 -2.951628 2.724962 1.257405 10 1 0 -2.981561 3.092679 2.261790 11 6 0 -4.367046 2.769025 0.652220 12 1 0 -4.903565 3.600169 1.059953 13 1 0 -4.883472 1.861625 0.886379 14 6 0 -2.951424 0.546910 -2.514809 15 1 0 -2.655500 1.091615 -3.386947 16 1 0 -2.536352 -0.438605 -2.551904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 C 1.540000 2.148263 2.148263 0.000000 5 H 2.148263 2.468845 3.024610 1.070000 0.000000 6 H 2.148263 2.468846 2.468846 1.070000 1.747303 7 C 1.540000 2.148263 2.148263 2.514810 2.732978 8 H 2.148263 2.468915 3.024610 2.732888 2.514712 9 C 2.514809 3.444314 2.732977 1.540000 2.148263 10 H 3.405392 4.230720 3.560551 2.148262 2.631071 11 C 2.713999 3.742106 2.341302 2.514809 3.405392 12 H 3.775559 4.790830 3.350012 3.395885 4.237055 13 H 2.499127 3.379465 1.804552 2.542226 3.583361 14 C 2.514809 2.732887 2.733067 3.875582 4.154886 15 H 3.443203 3.726657 3.692465 4.652966 4.822838 16 H 2.766993 2.552682 3.112864 4.177336 4.336450 6 7 8 9 10 6 H 0.000000 7 C 3.444315 0.000000 8 H 3.710927 1.070000 0.000000 9 C 2.148263 2.948876 3.307313 0.000000 10 H 2.335187 3.998872 4.277519 1.070000 0.000000 11 C 2.942772 3.099142 3.856972 1.540000 2.148263 12 H 3.689306 4.106483 4.825201 2.148263 2.322941 13 H 2.665640 3.304703 4.159087 2.148263 2.650380 14 C 4.653783 1.540000 2.148263 4.355859 5.412739 15 H 5.529208 2.148263 2.495033 4.932091 6.001567 16 H 4.842977 2.148263 2.443466 4.969048 5.986637 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.747303 0.000000 14 C 4.119691 5.090400 4.126665 0.000000 15 H 4.696591 5.578670 4.880378 1.070000 0.000000 16 H 4.889451 5.912774 4.756240 1.070000 1.747303 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 -0.386339 -0.593224 0.592671 2 1 0 -0.932076 -1.405555 1.025323 3 1 0 -0.181059 0.139380 1.345035 4 6 0 0.939831 -1.117603 0.011382 5 1 0 0.734550 -1.850207 -0.740983 6 1 0 1.520805 -1.561674 0.792516 7 6 0 -1.222508 0.045905 -0.531579 8 1 0 -1.427624 -0.686647 -1.284037 9 6 0 1.725285 0.051547 -0.611314 10 1 0 2.768623 -0.185559 -0.622531 11 6 0 1.497310 1.325452 0.223428 12 1 0 2.344078 1.972230 0.125641 13 1 0 1.368391 1.059667 1.251843 14 6 0 -2.548799 0.570035 0.049660 15 1 0 -3.097747 1.077698 -0.715739 16 1 0 -3.126617 -0.252011 0.417446 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3186852 2.1734824 1.8691077 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 217.6698632193 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) = -231.360942989 A.U. after 17 cycles Convg = 0.4406D-08 -V/T = 2.0030 ********************************************************************** 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 -- -11.21003 -11.20949 -11.18939 -11.16968 -11.16632 Alpha occ. eigenvalues -- -11.15919 -1.10035 -1.01830 -0.94548 -0.87301 Alpha occ. eigenvalues -- -0.77777 -0.74091 -0.65318 -0.61409 -0.58317 Alpha occ. eigenvalues -- -0.56113 -0.54880 -0.52095 -0.48686 -0.47252 Alpha occ. eigenvalues -- -0.44705 -0.31916 -0.26889 Alpha virt. eigenvalues -- 0.04392 0.06284 0.26810 0.29328 0.30453 Alpha virt. eigenvalues -- 0.32612 0.34230 0.35596 0.36786 0.37187 Alpha virt. eigenvalues -- 0.38817 0.40287 0.42280 0.44120 0.46017 Alpha virt. eigenvalues -- 0.48992 0.51628 0.91337 0.91610 0.93817 Alpha virt. eigenvalues -- 0.97170 0.97397 1.00207 1.02290 1.03030 Alpha virt. eigenvalues -- 1.05177 1.05497 1.06993 1.08938 1.12740 Alpha virt. eigenvalues -- 1.16050 1.21654 1.24953 1.28560 1.31277 Alpha virt. eigenvalues -- 1.36674 1.37552 1.38179 1.39383 1.42005 Alpha virt. eigenvalues -- 1.44525 1.46119 1.47461 1.48053 1.55555 Alpha virt. eigenvalues -- 1.78327 1.92422 2.13702 2.18273 2.35957 Alpha virt. eigenvalues -- 2.60355 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.610123 0.371867 0.390382 0.234632 -0.045348 -0.040258 2 H 0.371867 0.496047 -0.019017 -0.038466 -0.002267 -0.000179 3 H 0.390382 -0.019017 0.472772 -0.044367 0.002920 -0.001028 4 C 0.234632 -0.038466 -0.044367 5.532396 0.383960 0.382111 5 H -0.045348 -0.002267 0.002920 0.383960 0.513582 -0.024272 6 H -0.040258 -0.000179 -0.001028 0.382111 -0.024272 0.493553 7 C 0.224936 -0.043630 -0.041060 -0.086957 -0.001705 0.003817 8 H -0.065612 0.004719 0.002805 -0.000421 0.002580 -0.000012 9 C -0.079713 0.003483 -0.002899 0.240451 -0.050169 -0.040677 10 H 0.003880 -0.000054 -0.000055 -0.058030 -0.001440 0.002825 11 C -0.035910 0.000508 -0.003552 -0.090758 0.003888 -0.001794 12 H 0.000429 -0.000001 0.000225 0.004258 -0.000054 -0.000188 13 H -0.005122 0.000096 0.000178 -0.004577 0.000004 0.000023 14 C -0.100454 0.001606 -0.002370 0.004158 -0.000090 -0.000061 15 H 0.004465 -0.000110 0.000008 -0.000102 0.000001 0.000001 16 H -0.003010 0.001251 0.000630 -0.000010 0.000002 0.000003 7 8 9 10 11 12 1 C 0.224936 -0.065612 -0.079713 0.003880 -0.035910 0.000429 2 H -0.043630 0.004719 0.003483 -0.000054 0.000508 -0.000001 3 H -0.041060 0.002805 -0.002899 -0.000055 -0.003552 0.000225 4 C -0.086957 -0.000421 0.240451 -0.058030 -0.090758 0.004258 5 H -0.001705 0.002580 -0.050169 -0.001440 0.003888 -0.000054 6 H 0.003817 -0.000012 -0.040677 0.002825 -0.001794 -0.000188 7 C 5.509777 0.357241 0.000095 0.000252 0.005172 -0.000027 8 H 0.357241 0.480980 0.000176 -0.000012 -0.000064 0.000003 9 C 0.000095 0.000176 5.459929 0.369279 0.444616 -0.048992 10 H 0.000252 -0.000012 0.369279 0.476839 -0.049919 -0.001714 11 C 0.005172 -0.000064 0.444616 -0.049919 5.423297 0.375022 12 H -0.000027 0.000003 -0.048992 -0.001714 0.375022 0.505827 13 H -0.000046 -0.000019 -0.053214 0.005621 0.364945 -0.041290 14 C 0.401402 -0.052705 -0.000053 0.000002 -0.000301 0.000003 15 H -0.059107 -0.000874 0.000002 0.000000 0.000006 0.000000 16 H -0.054798 0.007574 0.000000 0.000000 0.000003 0.000000 13 14 15 16 1 C -0.005122 -0.100454 0.004465 -0.003010 2 H 0.000096 0.001606 -0.000110 0.001251 3 H 0.000178 -0.002370 0.000008 0.000630 4 C -0.004577 0.004158 -0.000102 -0.000010 5 H 0.000004 -0.000090 0.000001 0.000002 6 H 0.000023 -0.000061 0.000001 0.000003 7 C -0.000046 0.401402 -0.059107 -0.054798 8 H -0.000019 -0.052705 -0.000874 0.007574 9 C -0.053214 -0.000053 0.000002 0.000000 10 H 0.005621 0.000002 0.000000 0.000000 11 C 0.364945 -0.000301 0.000006 0.000003 12 H -0.041290 0.000003 0.000000 0.000000 13 H 0.494224 -0.000071 0.000000 -0.000001 14 C -0.000071 5.493856 0.378223 0.358012 15 H 0.000000 0.378223 0.531308 -0.041915 16 H -0.000001 0.358012 -0.041915 0.497839 Mulliken atomic charges: 1 1 C -0.465285 2 H 0.224150 3 H 0.244427 4 C -0.458279 5 H 0.218411 6 H 0.226135 7 C -0.215361 8 H 0.263642 9 C -0.242312 10 H 0.252527 11 C -0.435161 12 H 0.206498 13 H 0.239251 14 C -0.481157 15 H 0.188095 16 H 0.234419 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.003292 4 C -0.013733 7 C 0.048280 9 C 0.010216 11 C 0.010587 14 C -0.058643 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 720.4808 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2219 Y= -2.3252 Z= 0.5011 Tot= 2.6740 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.6710 YY= -41.4067 ZZ= -40.4553 XY= 3.2617 XZ= 3.2787 YZ= 0.5494 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8400 YY= -1.8957 ZZ= -0.9443 XY= 3.2617 XZ= 3.2787 YZ= 0.5494 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.3830 YYY= -8.1625 ZZZ= 4.0956 XYY= 2.7150 XXY= -7.2956 XXZ= -2.6633 XZZ= 0.7420 YZZ= -2.6788 YYZ= 0.0343 XYZ= 2.6951 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -643.5795 YYYY= -234.1070 ZZZZ= -113.3078 XXXY= 23.5419 XXXZ= 13.2040 YYYX= 8.5138 YYYZ= -0.0901 ZZZX= 11.3333 ZZZY= 3.1578 XXYY= -149.0617 XXZZ= -137.0968 YYZZ= -54.7537 XXYZ= -5.9051 YYXZ= 5.2748 ZZXY= 2.7541 N-N= 2.176698632193D+02 E-N=-9.726691765783D+02 KE= 2.306790313466D+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 0.015700966 0.021324024 0.001474225 2 1 0.003850432 -0.014516012 -0.001453489 3 1 0.001107089 -0.008974005 -0.004984558 4 6 0.003879179 0.014088293 -0.025788552 5 1 0.012000931 -0.004833496 0.002761558 6 1 -0.000414748 -0.002153944 0.013972484 7 6 -0.056531178 -0.139033248 -0.067704204 8 1 0.011757738 0.062757345 -0.006028085 9 6 -0.159039024 -0.064997489 -0.030653351 10 1 0.026437403 0.046494593 -0.005672821 11 6 0.115244555 0.023749536 0.115745919 12 1 -0.005458279 0.014132225 -0.014437274 13 1 -0.005750885 -0.009859843 -0.043975100 14 6 0.079387720 0.091421358 0.068339988 15 1 0.004187938 0.000489139 -0.010868925 16 1 -0.046359837 -0.030088476 0.009272185 ------------------------------------------------------------------- Cartesian Forces: Max 0.159039024 RMS 0.049836481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.117348253 RMS 0.028170742 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 DSYEVD returned Info= 85 IAlg= 4 N= 42 NDim= 42 NE2= 776704 trying DSYEV. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.02957 0.02957 0.04356 0.04356 0.05087 Eigenvalues --- 0.05087 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.11123 0.11123 0.12376 0.12376 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.23462 0.23462 0.28519 0.28519 0.28519 Eigenvalues --- 0.28519 0.28519 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 RFO step: Lambda=-1.68350995D-01 EMin= 2.36824062D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.572 Iteration 1 RMS(Cart)= 0.11129608 RMS(Int)= 0.00749394 Iteration 2 RMS(Cart)= 0.00795713 RMS(Int)= 0.00188201 Iteration 3 RMS(Cart)= 0.00005643 RMS(Int)= 0.00188144 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00188144 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01497 0.00000 0.01583 0.01583 2.03784 R2 2.02201 -0.00111 0.00000 -0.00117 -0.00117 2.02084 R3 2.91018 0.01323 0.00000 0.01668 0.01668 2.92686 R4 2.91018 -0.00363 0.00000 -0.00457 -0.00457 2.90561 R5 2.02201 0.01200 0.00000 0.01269 0.01269 2.03470 R6 2.02201 0.01256 0.00000 0.01329 0.01329 2.03529 R7 2.91018 0.01850 0.00000 0.02332 0.02332 2.93350 R8 2.02201 0.01177 0.00000 0.01245 0.01245 2.03445 R9 2.91018 -0.09605 0.00000 -0.12110 -0.12110 2.78908 R10 2.02201 0.00991 0.00000 0.01049 0.01049 2.03249 R11 2.91018 -0.11735 0.00000 -0.14796 -0.14796 2.76221 R12 2.02201 0.00821 0.00000 0.00869 0.00869 2.03069 R13 2.02201 0.00151 0.00000 0.00160 0.00160 2.02361 R14 2.02201 0.01027 0.00000 0.01086 0.01086 2.03287 R15 2.02201 0.00941 0.00000 0.00995 0.00995 2.03196 A1 1.91063 -0.00204 0.00000 -0.00744 -0.00747 1.90316 A2 1.91063 -0.00416 0.00000 -0.00697 -0.00691 1.90373 A3 1.91063 -0.00363 0.00000 -0.00701 -0.00701 1.90362 A4 1.91063 0.00461 0.00000 0.01237 0.01236 1.92299 A5 1.91063 -0.00529 0.00000 -0.00775 -0.00795 1.90268 A6 1.91063 0.01051 0.00000 0.01680 0.01676 1.92739 A7 1.91063 -0.01889 0.00000 -0.03067 -0.03049 1.88015 A8 1.91063 -0.00416 0.00000 0.00094 0.00078 1.91141 A9 1.91063 0.04888 0.00000 0.07464 0.07462 1.98525 A10 1.91063 0.00367 0.00000 -0.00330 -0.00378 1.90685 A11 1.91063 -0.01217 0.00000 -0.01735 -0.01703 1.89360 A12 1.91063 -0.01733 0.00000 -0.02426 -0.02508 1.88555 A13 1.91063 0.00667 0.00000 0.02705 0.02492 1.93555 A14 1.91063 0.01904 0.00000 0.03505 0.03357 1.94420 A15 1.91063 0.01243 0.00000 0.04070 0.03876 1.94939 A16 1.91063 0.00158 0.00000 0.02987 0.02595 1.93658 A17 1.91063 0.08247 0.00000 0.12625 0.12267 2.03331 A18 1.91063 -0.01591 0.00000 -0.00315 -0.00911 1.90153 A19 1.91063 0.02055 0.00000 0.04742 0.04306 1.95369 A20 1.91063 0.04934 0.00000 0.09756 0.09334 2.00397 A21 1.91063 0.00526 0.00000 0.03241 0.02558 1.93621 A22 1.91063 0.01115 0.00000 0.02901 0.02631 1.93695 A23 1.91063 0.04353 0.00000 0.08542 0.08282 1.99346 A24 1.91063 0.00588 0.00000 0.02944 0.02506 1.93570 D1 1.04720 -0.00465 0.00000 -0.01105 -0.01088 1.03632 D2 -1.04720 0.00497 0.00000 0.01120 0.01140 -1.03580 D3 -3.14159 -0.00119 0.00000 -0.00538 -0.00573 3.13586 D4 3.14159 -0.00687 0.00000 -0.01686 -0.01676 3.12484 D5 1.04720 0.00275 0.00000 0.00540 0.00552 1.05272 D6 -1.04720 -0.00341 0.00000 -0.01118 -0.01161 -1.05881 D7 -1.04720 -0.00409 0.00000 -0.00849 -0.00826 -1.05545 D8 -3.14159 0.00553 0.00000 0.01377 0.01402 -3.12757 D9 1.04720 -0.00063 0.00000 -0.00281 -0.00311 1.04409 D10 -1.04739 -0.01825 0.00000 -0.05054 -0.05077 -1.09816 D11 1.04700 0.01271 0.00000 0.03734 0.03765 1.08466 D12 3.14140 -0.01029 0.00000 -0.03238 -0.03272 3.10868 D13 -1.04739 0.02066 0.00000 0.05549 0.05571 -0.99168 D14 1.04700 -0.01914 0.00000 -0.05308 -0.05333 0.99367 D15 3.14140 0.01182 0.00000 0.03480 0.03509 -3.10670 D16 2.71165 0.02459 0.00000 0.06957 0.07080 2.78246 D17 0.61726 -0.00739 0.00000 -0.02218 -0.02375 0.59351 D18 -1.47714 0.02393 0.00000 0.06709 0.06835 -1.40879 D19 2.71165 -0.00805 0.00000 -0.02467 -0.02620 2.68545 D20 0.61726 0.01036 0.00000 0.03756 0.03926 0.65652 D21 -1.47714 -0.02162 0.00000 -0.05419 -0.05529 -1.53243 D22 3.06929 -0.00774 0.00000 -0.00468 -0.00686 3.06243 D23 -1.11950 0.03294 0.00000 0.10146 0.10249 -1.01701 D24 -1.11950 0.01969 0.00000 0.07484 0.07381 -1.04568 D25 0.97490 0.06037 0.00000 0.18098 0.18316 1.15806 D26 2.66143 0.03549 0.00000 0.08509 0.08761 2.74904 D27 0.56703 -0.01376 0.00000 -0.04338 -0.04574 0.52129 D28 0.56703 -0.00721 0.00000 -0.02688 -0.02452 0.54252 D29 -1.52736 -0.05646 0.00000 -0.15535 -0.15787 -1.68523 Item Value Threshold Converged? Maximum Force 0.117348 0.000450 NO RMS Force 0.028171 0.000300 NO Maximum Displacement 0.330844 0.001800 NO RMS Displacement 0.111442 0.001200 NO Predicted change in Energy=-8.566964D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.903421 0.476907 -0.024782 2 1 0 -2.456857 -0.504419 -0.002835 3 1 0 -3.967840 0.375559 -0.042501 4 6 0 -2.462379 1.262028 1.235348 5 1 0 -1.387640 1.325947 1.222260 6 1 0 -2.775857 0.730818 2.118266 7 6 0 -2.448456 1.207484 -1.298916 8 1 0 -1.382049 1.355165 -1.296893 9 6 0 -3.040404 2.700828 1.309536 10 1 0 -3.018571 3.072639 2.318539 11 6 0 -4.381618 2.893941 0.761430 12 1 0 -4.862643 3.761953 1.173655 13 1 0 -5.020351 2.036700 0.823657 14 6 0 -2.899135 0.501685 -2.514261 15 1 0 -2.645929 1.058451 -3.399207 16 1 0 -2.553935 -0.513986 -2.588055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078379 0.000000 3 H 1.069380 1.749001 0.000000 4 C 1.548826 2.157188 2.164518 0.000000 5 H 2.138592 2.448330 3.026597 1.076717 0.000000 6 H 2.161805 2.475205 2.493180 1.077031 1.756175 7 C 1.537580 2.147210 2.139908 2.534889 2.737827 8 H 2.168911 2.507559 3.036354 2.754638 2.519329 9 C 2.597113 3.512329 2.845175 1.552342 2.151638 10 H 3.498891 4.301121 3.708080 2.181964 2.629201 11 C 2.940281 3.979655 2.675773 2.563439 3.410993 12 H 4.008283 5.037247 3.707744 3.466222 4.244070 13 H 2.763005 3.702955 2.148813 2.704224 3.722988 14 C 2.489606 2.741372 2.695856 3.850772 4.114075 15 H 3.433837 3.743482 3.671685 4.642654 4.797166 16 H 2.770266 2.587060 3.044711 4.216754 4.389088 6 7 8 9 10 6 H 0.000000 7 C 3.465767 0.000000 8 H 3.741099 1.076586 0.000000 9 C 2.145919 3.063414 3.369633 0.000000 10 H 2.362868 4.109722 4.324265 1.075549 0.000000 11 C 3.016385 3.290331 3.949929 1.461701 2.077118 12 H 3.799309 4.297350 4.900078 2.113055 2.277392 13 H 2.901568 3.436213 4.265966 2.144140 2.704619 14 C 4.639828 1.475915 2.124137 4.413345 5.475401 15 H 5.528719 2.114811 2.470861 5.002527 6.073585 16 H 4.873217 2.153245 2.556196 5.075717 6.095443 11 12 13 14 15 11 C 0.000000 12 H 1.074597 0.000000 13 H 1.070847 1.767447 0.000000 14 C 4.318656 5.299569 4.242349 0.000000 15 H 4.867498 5.756197 4.942412 1.075746 0.000000 16 H 5.115998 6.145262 4.922295 1.075266 1.771719 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 0.482567 0.651855 0.561072 2 1 0 1.052433 1.510501 0.878691 3 1 0 0.313167 0.014641 1.402996 4 6 0 -0.867962 1.130114 -0.027316 5 1 0 -0.651791 1.779635 -0.858407 6 1 0 -1.411914 1.680717 0.721649 7 6 0 1.286081 -0.120514 -0.498156 8 1 0 1.445949 0.483562 -1.374838 9 6 0 -1.775701 -0.025200 -0.528341 10 1 0 -2.801999 0.290708 -0.589336 11 6 0 -1.708645 -1.278865 0.220254 12 1 0 -2.593407 -1.873970 0.086810 13 1 0 -1.473893 -1.169918 1.259358 14 6 0 2.557367 -0.627413 0.054303 15 1 0 3.076967 -1.232468 -0.667607 16 1 0 3.202244 0.136733 0.449793 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3747977 2.0643964 1.7693323 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 215.8837150749 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) = -231.444655146 A.U. after 16 cycles Convg = 0.6399D-08 -V/T = 2.0032 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 0.012795090 0.023997005 0.004146973 2 1 0.002060016 -0.008103675 0.001469678 3 1 -0.005486940 -0.003723461 -0.001066853 4 6 -0.000872333 0.015864598 -0.017542638 5 1 0.007243368 -0.002488936 0.004363628 6 1 0.001551653 -0.001852539 0.008243017 7 6 -0.035947174 -0.126103666 -0.056520546 8 1 -0.002905006 0.060275883 -0.004855327 9 6 -0.131179289 -0.048827742 -0.021633142 10 1 0.032697254 0.037690714 -0.009042528 11 6 0.092962283 -0.003581122 0.094299577 12 1 -0.002651053 0.007530066 -0.010049130 13 1 -0.001571309 -0.006972176 -0.046313802 14 6 0.076327880 0.081561450 0.053857482 15 1 0.005365517 -0.003989942 -0.007441961 16 1 -0.050389959 -0.021276456 0.008085573 ------------------------------------------------------------------- Cartesian Forces: Max 0.131179289 RMS 0.042503793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.096050030 RMS 0.021775633 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.37D-02 DEPred=-8.57D-02 R= 9.77D-01 SS= 1.41D+00 RLast= 4.46D-01 DXNew= 5.0454D-01 1.3373D+00 Trust test= 9.77D-01 RLast= 4.46D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.587 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.18822676 RMS(Int)= 0.03443132 Iteration 2 RMS(Cart)= 0.03906395 RMS(Int)= 0.01059268 Iteration 3 RMS(Cart)= 0.00160050 RMS(Int)= 0.01052472 Iteration 4 RMS(Cart)= 0.00003212 RMS(Int)= 0.01052469 Iteration 5 RMS(Cart)= 0.00000110 RMS(Int)= 0.01052469 Iteration 6 RMS(Cart)= 0.00000004 RMS(Int)= 0.01052469 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03784 0.00826 0.03167 0.00000 0.03167 2.06951 R2 2.02084 0.00583 -0.00234 0.00000 -0.00234 2.01849 R3 2.92686 0.00004 0.03336 0.00000 0.03336 2.96021 R4 2.90561 -0.00107 -0.00914 0.00000 -0.00914 2.89646 R5 2.03470 0.00703 0.02539 0.00000 0.02539 2.06009 R6 2.03529 0.00722 0.02657 0.00000 0.02657 2.06187 R7 2.93350 -0.00915 0.04664 0.00000 0.04664 2.98014 R8 2.03445 0.00538 0.02489 0.00000 0.02489 2.05934 R9 2.78908 -0.08136 -0.24221 0.00000 -0.24221 2.54687 R10 2.03249 0.00521 0.02097 0.00000 0.02097 2.05347 R11 2.76221 -0.09605 -0.29593 0.00000 -0.29593 2.46629 R12 2.03069 0.00341 0.01737 0.00000 0.01737 2.04807 R13 2.02361 0.00383 0.00320 0.00000 0.00320 2.02681 R14 2.03287 0.00532 0.02172 0.00000 0.02172 2.05458 R15 2.03196 0.00337 0.01990 0.00000 0.01990 2.05186 A1 1.90316 -0.00039 -0.01494 0.00000 -0.01513 1.88803 A2 1.90373 -0.00344 -0.01382 0.00000 -0.01343 1.89029 A3 1.90362 -0.00130 -0.01402 0.00000 -0.01398 1.88964 A4 1.92299 0.00007 0.02472 0.00000 0.02463 1.94762 A5 1.90268 -0.00270 -0.01591 0.00000 -0.01710 1.88558 A6 1.92739 0.00766 0.03351 0.00000 0.03323 1.96062 A7 1.88015 -0.00093 -0.06097 0.00000 -0.05968 1.82046 A8 1.91141 0.00180 0.00156 0.00000 0.00026 1.91167 A9 1.98525 0.00444 0.14923 0.00000 0.14876 2.13401 A10 1.90685 -0.00237 -0.00756 0.00000 -0.01035 1.89651 A11 1.89360 -0.00004 -0.03406 0.00000 -0.03216 1.86145 A12 1.88555 -0.00312 -0.05016 0.00000 -0.05482 1.83073 A13 1.93555 0.00223 0.04983 0.00000 0.03768 1.97323 A14 1.94420 0.01667 0.06714 0.00000 0.05761 2.00181 A15 1.94939 0.01119 0.07751 0.00000 0.06666 2.01605 A16 1.93658 0.00317 0.05190 0.00000 0.02914 1.96572 A17 2.03331 0.02027 0.24535 0.00000 0.22334 2.25664 A18 1.90153 0.00717 -0.01822 0.00000 -0.04847 1.85305 A19 1.95369 0.01426 0.08611 0.00000 0.05553 2.00922 A20 2.00397 0.03756 0.18668 0.00000 0.15722 2.16119 A21 1.93621 0.00204 0.05116 0.00000 0.01516 1.95137 A22 1.93695 0.01011 0.05262 0.00000 0.03299 1.96993 A23 1.99346 0.03936 0.16565 0.00000 0.14708 2.14054 A24 1.93570 0.00054 0.05013 0.00000 0.02579 1.96148 D1 1.03632 -0.00033 -0.02176 0.00000 -0.02082 1.01549 D2 -1.03580 0.00205 0.02280 0.00000 0.02397 -1.01183 D3 3.13586 0.00175 -0.01147 0.00000 -0.01348 3.12238 D4 3.12484 -0.00290 -0.03351 0.00000 -0.03300 3.09183 D5 1.05272 -0.00052 0.01105 0.00000 0.01179 1.06451 D6 -1.05881 -0.00081 -0.02322 0.00000 -0.02566 -1.08447 D7 -1.05545 -0.00127 -0.01651 0.00000 -0.01524 -1.07070 D8 -3.12757 0.00111 0.02805 0.00000 0.02955 -3.09802 D9 1.04409 0.00082 -0.00622 0.00000 -0.00790 1.03619 D10 -1.09816 -0.01530 -0.10154 0.00000 -0.10226 -1.20043 D11 1.08466 0.01334 0.07531 0.00000 0.07655 1.16121 D12 3.10868 -0.01249 -0.06544 0.00000 -0.06680 3.04188 D13 -0.99168 0.01615 0.11141 0.00000 0.11201 -0.87967 D14 0.99367 -0.01566 -0.10667 0.00000 -0.10753 0.88614 D15 -3.10670 0.01298 0.07018 0.00000 0.07129 -3.03541 D16 2.78246 0.01566 0.14160 0.00000 0.14676 2.92921 D17 0.59351 -0.01382 -0.04750 0.00000 -0.05493 0.53858 D18 -1.40879 0.01729 0.13670 0.00000 0.14216 -1.26663 D19 2.68545 -0.01219 -0.05241 0.00000 -0.05952 2.62593 D20 0.65652 0.01270 0.07853 0.00000 0.08678 0.74330 D21 -1.53243 -0.01677 -0.11058 0.00000 -0.11490 -1.64733 D22 3.06243 -0.00513 -0.01373 0.00000 -0.02321 3.03922 D23 -1.01701 0.03579 0.20498 0.00000 0.20874 -0.80827 D24 -1.04568 0.01877 0.14762 0.00000 0.14386 -0.90182 D25 1.15806 0.05969 0.36633 0.00000 0.37582 1.53388 D26 2.74904 0.02261 0.17521 0.00000 0.18161 2.93065 D27 0.52129 -0.02551 -0.09149 0.00000 -0.10226 0.41902 D28 0.54252 -0.00411 -0.04904 0.00000 -0.03826 0.50426 D29 -1.68523 -0.05223 -0.31574 0.00000 -0.32214 -2.00737 Item Value Threshold Converged? Maximum Force 0.096050 0.000450 NO RMS Force 0.021776 0.000300 NO Maximum Displacement 0.705234 0.001800 NO RMS Displacement 0.206142 0.001200 NO Predicted change in Energy=-9.769941D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.816059 0.363618 -0.084125 2 1 0 -2.208167 -0.543804 -0.004277 3 1 0 -3.842186 0.073072 -0.143880 4 6 0 -2.541113 1.252490 1.176098 5 1 0 -1.466522 1.433939 1.148485 6 1 0 -2.776702 0.687582 2.079350 7 6 0 -2.447530 1.075396 -1.390591 8 1 0 -1.442081 1.495522 -1.378818 9 6 0 -3.231120 2.655254 1.383823 10 1 0 -3.099878 3.040627 2.391328 11 6 0 -4.404920 3.065776 0.987646 12 1 0 -4.737645 3.999664 1.425538 13 1 0 -5.226718 2.409894 0.775957 14 6 0 -2.783740 0.405774 -2.510853 15 1 0 -2.602320 0.979369 -3.416483 16 1 0 -2.580387 -0.652473 -2.643957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095136 0.000000 3 H 1.068141 1.752154 0.000000 4 C 1.566477 2.175043 2.196853 0.000000 5 H 2.118056 2.406318 3.027531 1.090152 0.000000 6 H 2.187949 2.486171 2.540793 1.091094 1.772041 7 C 1.532741 2.144987 2.122264 2.574493 2.745513 8 H 2.201193 2.575869 3.051055 2.791869 2.528172 9 C 2.752951 3.634175 3.061853 1.577025 2.158888 10 H 3.657156 4.402524 3.972994 2.233033 2.606522 11 C 3.312828 4.340357 3.248584 2.607163 3.364958 12 H 4.380914 5.393119 4.322389 3.526180 4.166527 13 H 3.276928 4.294735 2.867711 2.951639 3.902606 14 C 2.427310 2.741516 2.614108 3.790700 4.022803 15 H 3.395503 3.757467 3.615048 4.601102 4.726056 16 H 2.764185 2.668008 2.892911 4.268869 4.469499 6 7 8 9 10 6 H 0.000000 7 C 3.507028 0.000000 8 H 3.793798 1.089758 0.000000 9 C 2.135880 3.287452 3.489674 0.000000 10 H 2.395536 4.311682 4.398823 1.086647 0.000000 11 C 3.081999 3.667288 4.104176 1.305102 1.916792 12 H 3.904184 4.661175 4.999589 2.019603 2.129503 13 H 3.266155 3.768116 4.450012 2.100504 2.744211 14 C 4.598851 1.347745 2.066180 4.519825 5.574385 15 H 5.506335 2.034064 2.400967 5.123175 6.182800 16 H 4.913645 2.138716 2.740473 5.252382 6.266015 11 12 13 14 15 11 C 0.000000 12 H 1.083791 0.000000 13 H 1.072542 1.785642 0.000000 14 C 4.684371 5.677056 4.559359 0.000000 15 H 5.196038 6.093190 5.148827 1.087239 0.000000 16 H 5.508433 6.546520 5.298770 1.085797 1.805598 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 0.653782 0.721752 0.487456 2 1 0 1.238045 1.642551 0.587907 3 1 0 0.582250 0.265773 1.450727 4 6 0 -0.757899 1.094252 -0.080216 5 1 0 -0.545016 1.590690 -1.027138 6 1 0 -1.242582 1.808480 0.587203 7 6 0 1.418602 -0.234389 -0.434574 8 1 0 1.453726 0.106935 -1.468903 9 6 0 -1.859572 0.005888 -0.378183 10 1 0 -2.837893 0.441086 -0.563368 11 6 0 -2.076118 -1.135430 0.216623 12 1 0 -3.015704 -1.613907 -0.034057 13 1 0 -1.775740 -1.350408 1.223550 14 6 0 2.584435 -0.688043 0.066873 15 1 0 3.051868 -1.439800 -0.564361 16 1 0 3.311667 -0.035578 0.540560 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8462971 1.8557372 1.6088363 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 214.3867726621 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) = -231.540329732 A.U. after 15 cycles Convg = 0.3590D-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 0.009437003 0.019554318 0.008400782 2 1 -0.002648704 0.003446015 0.005046466 3 1 -0.009172641 -0.002614963 0.001912266 4 6 -0.001844847 0.013364080 -0.001223016 5 1 -0.002376256 0.000497247 0.007821846 6 1 0.005133738 -0.000633649 -0.002532463 7 6 0.011488894 -0.073885317 0.010073662 8 1 -0.026248343 0.048168291 -0.002450235 9 6 0.001006442 -0.053017717 0.026962109 10 1 0.045125997 0.019132746 -0.013912485 11 6 -0.037678213 0.004700256 0.021482043 12 1 -0.003373141 -0.003411600 -0.003261179 13 1 0.004591822 0.001766460 -0.042498732 14 6 0.047742432 0.038920180 -0.022424598 15 1 0.008519763 -0.011801000 -0.002836184 16 1 -0.049703945 -0.004185347 0.009439717 ------------------------------------------------------------------- Cartesian Forces: Max 0.073885317 RMS 0.023571007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.053309623 RMS 0.015920867 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00237 0.00237 0.00237 0.00239 Eigenvalues --- 0.01107 0.01592 0.01776 0.02136 0.03099 Eigenvalues --- 0.03991 0.05166 0.05267 0.09234 0.10647 Eigenvalues --- 0.12663 0.12810 0.13689 0.14230 0.15575 Eigenvalues --- 0.16000 0.16001 0.16048 0.21224 0.22000 Eigenvalues --- 0.22374 0.22883 0.28007 0.28519 0.28519 Eigenvalues --- 0.28563 0.36937 0.37134 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37232 0.40736 RFO step: Lambda=-1.07800166D-01 EMin= 2.29694640D-03 Quartic linear search produced a step of 0.29087. Iteration 1 RMS(Cart)= 0.18880038 RMS(Int)= 0.04876241 Iteration 2 RMS(Cart)= 0.05527417 RMS(Int)= 0.00886944 Iteration 3 RMS(Cart)= 0.00436978 RMS(Int)= 0.00770742 Iteration 4 RMS(Cart)= 0.00004977 RMS(Int)= 0.00770728 Iteration 5 RMS(Cart)= 0.00000084 RMS(Int)= 0.00770728 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06951 -0.00396 0.00921 -0.01611 -0.00689 2.06261 R2 2.01849 0.00942 -0.00068 0.02043 0.01975 2.03824 R3 2.96021 -0.01389 0.00970 -0.04353 -0.03383 2.92638 R4 2.89646 0.00372 -0.00266 0.01137 0.00871 2.90518 R5 2.06009 -0.00246 0.00738 -0.01143 -0.00405 2.05604 R6 2.06187 -0.00288 0.00773 -0.01259 -0.00486 2.05701 R7 2.98014 -0.03313 0.01357 -0.09603 -0.08246 2.89768 R8 2.05934 -0.00567 0.00724 -0.01787 -0.01063 2.04872 R9 2.54687 0.00012 -0.07045 0.05314 -0.01731 2.52956 R10 2.05347 -0.00066 0.00610 -0.00700 -0.00090 2.05257 R11 2.46629 0.04112 -0.08608 0.16175 0.07567 2.54196 R12 2.04807 -0.00322 0.00505 -0.01116 -0.00610 2.04197 R13 2.02681 0.00379 0.00093 0.00722 0.00815 2.03496 R14 2.05458 -0.00244 0.00632 -0.01062 -0.00430 2.05028 R15 2.05186 -0.00639 0.00579 -0.01808 -0.01230 2.03956 A1 1.88803 0.00044 -0.00440 0.00343 -0.00120 1.88683 A2 1.89029 -0.00388 -0.00391 -0.01449 -0.01837 1.87192 A3 1.88964 0.00354 -0.00407 0.01969 0.01565 1.90529 A4 1.94762 -0.00141 0.00716 -0.01310 -0.00601 1.94161 A5 1.88558 0.00111 -0.00497 0.01135 0.00614 1.89173 A6 1.96062 0.00037 0.00966 -0.00551 0.00413 1.96475 A7 1.82046 0.01436 -0.01736 0.06570 0.04874 1.86920 A8 1.91167 0.00601 0.00007 0.01566 0.01545 1.92712 A9 2.13401 -0.03106 0.04327 -0.13147 -0.08780 2.04621 A10 1.89651 -0.00677 -0.00301 -0.02042 -0.02467 1.87184 A11 1.86145 0.00549 -0.00935 0.02322 0.01519 1.87664 A12 1.83073 0.01264 -0.01595 0.05191 0.03486 1.86559 A13 1.97323 -0.00555 0.01096 0.00777 0.00640 1.97963 A14 2.00181 0.01620 0.01676 0.05502 0.06167 2.06348 A15 2.01605 0.00865 0.01939 0.06152 0.07131 2.08736 A16 1.96572 -0.00549 0.00847 -0.00471 -0.00487 1.96085 A17 2.25664 -0.02688 0.06496 -0.11670 -0.05901 2.19763 A18 1.85305 0.03814 -0.01410 0.18162 0.16033 2.01339 A19 2.00922 0.00773 0.01615 0.05146 0.04267 2.05189 A20 2.16119 0.01565 0.04573 0.05769 0.07869 2.23988 A21 1.95137 -0.00239 0.00441 0.03012 0.00883 1.96021 A22 1.96993 0.01098 0.00959 0.06628 0.05409 2.02402 A23 2.14054 0.02008 0.04278 0.07520 0.09661 2.23715 A24 1.96148 -0.00586 0.00750 0.01478 -0.00081 1.96067 D1 1.01549 0.00273 -0.00606 0.01542 0.00995 1.02544 D2 -1.01183 0.00033 0.00697 -0.00235 0.00474 -1.00709 D3 3.12238 0.00206 -0.00392 0.01690 0.01214 3.13451 D4 3.09183 -0.00003 -0.00960 0.00260 -0.00639 3.08544 D5 1.06451 -0.00244 0.00343 -0.01516 -0.01161 1.05291 D6 -1.08447 -0.00071 -0.00746 0.00409 -0.00421 -1.08868 D7 -1.07070 0.00066 -0.00443 0.00389 0.00016 -1.07053 D8 -3.09802 -0.00175 0.00860 -0.01388 -0.00505 -3.10307 D9 1.03619 -0.00002 -0.00230 0.00537 0.00235 1.03854 D10 -1.20043 -0.01039 -0.02975 -0.06955 -0.09881 -1.29923 D11 1.16121 0.01421 0.02227 0.09220 0.11412 1.27533 D12 3.04188 -0.01339 -0.01943 -0.09017 -0.10928 2.93260 D13 -0.87967 0.01121 0.03258 0.07158 0.10365 -0.77602 D14 0.88614 -0.01265 -0.03128 -0.07794 -0.10877 0.77737 D15 -3.03541 0.01196 0.02074 0.08381 0.10415 -2.93125 D16 2.92921 0.01056 0.04269 0.06426 0.10610 3.03531 D17 0.53858 -0.01557 -0.01598 -0.11225 -0.12830 0.41028 D18 -1.26663 0.01341 0.04135 0.08308 0.12392 -1.14270 D19 2.62593 -0.01272 -0.01731 -0.09344 -0.11048 2.51545 D20 0.74330 0.01390 0.02524 0.09372 0.11916 0.86246 D21 -1.64733 -0.01223 -0.03342 -0.08280 -0.11525 -1.76258 D22 3.03922 0.00075 -0.00675 0.03761 0.02400 3.06322 D23 -0.80827 0.03440 0.06072 0.26842 0.32917 -0.47910 D24 -0.90182 0.01966 0.04185 0.17899 0.22081 -0.68101 D25 1.53388 0.05331 0.10931 0.40981 0.52598 2.05985 D26 2.93065 0.00626 0.05283 0.03195 0.08976 3.02041 D27 0.41902 -0.02933 -0.02975 -0.22173 -0.25199 0.16704 D28 0.50426 -0.00646 -0.01113 -0.08486 -0.09548 0.40878 D29 -2.00737 -0.04205 -0.09370 -0.33854 -0.43722 -2.44459 Item Value Threshold Converged? Maximum Force 0.053310 0.000450 NO RMS Force 0.015921 0.000300 NO Maximum Displacement 0.944865 0.001800 NO RMS Displacement 0.234466 0.001200 NO Predicted change in Energy=-1.032080D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.771799 0.364300 0.023060 2 1 0 -2.170367 -0.543555 0.096716 3 1 0 -3.810687 0.076339 -0.010845 4 6 0 -2.467301 1.219977 1.277326 5 1 0 -1.398331 1.422615 1.274499 6 1 0 -2.686808 0.657586 2.183096 7 6 0 -2.427543 1.092926 -1.286155 8 1 0 -1.468412 1.597591 -1.259179 9 6 0 -3.191967 2.565580 1.401791 10 1 0 -3.003023 3.049758 2.355544 11 6 0 -4.354291 2.893561 0.809466 12 1 0 -4.804205 3.838081 1.079787 13 1 0 -5.037126 2.252775 0.277731 14 6 0 -2.866582 0.568613 -2.436872 15 1 0 -2.668255 1.151003 -3.330533 16 1 0 -3.080388 -0.465449 -2.660191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091488 0.000000 3 H 1.078592 1.756841 0.000000 4 C 1.548575 2.142908 2.184485 0.000000 5 H 2.138350 2.418478 3.046970 1.088011 0.000000 6 H 2.181512 2.462201 2.532652 1.088525 1.752425 7 C 1.537353 2.157902 2.138447 2.566935 2.779374 8 H 2.205439 2.629771 3.059215 2.752132 2.540679 9 C 2.631174 3.523296 2.928255 1.533388 2.130658 10 H 3.564495 4.325218 3.885014 2.190354 2.528100 11 C 3.085430 4.134163 2.984150 2.565249 3.334312 12 H 4.161070 5.205984 4.040700 3.514912 4.179996 13 H 2.960220 4.008808 2.514816 2.944463 3.863100 14 C 2.470221 2.853191 2.649391 3.791960 4.081587 15 H 3.446188 3.855574 3.671564 4.612754 4.784641 16 H 2.825517 2.904269 2.801055 4.326728 4.677166 6 7 8 9 10 6 H 0.000000 7 C 3.506058 0.000000 8 H 3.770591 1.084134 0.000000 9 C 2.122749 3.158815 3.314877 0.000000 10 H 2.419135 4.174007 4.186889 1.086172 0.000000 11 C 3.109170 3.368423 3.779832 1.345145 2.059290 12 H 3.976959 4.333830 4.649524 2.079004 2.343771 13 H 3.420386 3.255904 3.940441 2.183110 3.014972 14 C 4.624320 1.338584 2.097768 4.339250 5.398327 15 H 5.535694 2.059319 2.435070 4.966910 6.004065 16 H 4.987338 2.177777 2.969416 5.069446 6.125378 11 12 13 14 15 11 C 0.000000 12 H 1.080562 0.000000 13 H 1.076853 1.791854 0.000000 14 C 4.261147 5.177904 3.862219 0.000000 15 H 4.797793 5.588702 4.454775 1.084962 0.000000 16 H 4.994427 5.956454 4.455216 1.079290 1.797812 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 -0.533549 -0.804314 0.491169 2 1 0 -1.054768 -1.754434 0.621359 3 1 0 -0.474463 -0.319831 1.453013 4 6 0 0.876360 -1.126025 -0.062673 5 1 0 0.737483 -1.661072 -0.999799 6 1 0 1.407119 -1.793076 0.614249 7 6 0 -1.348444 0.092929 -0.454535 8 1 0 -1.288309 -0.209491 -1.493896 9 6 0 1.808172 0.059402 -0.341545 10 1 0 2.807232 -0.258469 -0.625458 11 6 0 1.730769 1.275107 0.228970 12 1 0 2.525477 1.976899 0.020306 13 1 0 1.118019 1.586043 1.058107 14 6 0 -2.477393 0.642031 0.009973 15 1 0 -2.983379 1.327824 -0.661450 16 1 0 -3.129899 0.270830 0.785417 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2071697 2.1101702 1.7513839 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 217.2809744732 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) = -231.625100841 A.U. after 14 cycles Convg = 0.7801D-08 -V/T = 2.0026 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 0.006783598 0.007849818 0.002263825 2 1 -0.002175839 0.001351277 0.000139940 3 1 -0.002027893 -0.001030623 0.002298886 4 6 0.000713339 0.009492589 -0.004770159 5 1 0.000070386 -0.000965396 0.002646815 6 1 0.001865788 -0.001643477 -0.001759463 7 6 0.008000334 -0.064896478 0.002270874 8 1 -0.023389076 0.033612585 -0.001919424 9 6 -0.049022687 -0.027596629 0.005414335 10 1 0.018616187 0.015828950 -0.017875369 11 6 0.011625301 0.003633463 0.028018073 12 1 -0.000189842 -0.003189673 0.001509866 13 1 0.018738915 0.000230919 -0.017505644 14 6 0.034890790 0.029091855 -0.016123870 15 1 0.007737882 -0.009120174 -0.000458413 16 1 -0.032237184 0.007350995 0.015849727 ------------------------------------------------------------------- Cartesian Forces: Max 0.064896478 RMS 0.018112691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.036489354 RMS 0.009219647 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -8.48D-02 DEPred=-1.03D-01 R= 8.21D-01 SS= 1.41D+00 RLast= 9.72D-01 DXNew= 8.4853D-01 2.9148D+00 Trust test= 8.21D-01 RLast= 9.72D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00237 0.00237 0.00316 Eigenvalues --- 0.00550 0.00719 0.00851 0.02738 0.03507 Eigenvalues --- 0.03972 0.05183 0.05317 0.09199 0.09969 Eigenvalues --- 0.12735 0.13041 0.13517 0.14366 0.15831 Eigenvalues --- 0.15966 0.16000 0.16590 0.18246 0.21886 Eigenvalues --- 0.22200 0.22262 0.26512 0.28184 0.28519 Eigenvalues --- 0.28534 0.36903 0.37117 0.37192 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37268 0.47647 RFO step: Lambda=-6.21592148D-02 EMin= 2.35991109D-03 Quartic linear search produced a step of 1.08115. Iteration 1 RMS(Cart)= 0.15821204 RMS(Int)= 0.10663533 Iteration 2 RMS(Cart)= 0.06750853 RMS(Int)= 0.05437347 Iteration 3 RMS(Cart)= 0.04073382 RMS(Int)= 0.02064090 Iteration 4 RMS(Cart)= 0.01807184 RMS(Int)= 0.01235305 Iteration 5 RMS(Cart)= 0.00075520 RMS(Int)= 0.01232433 Iteration 6 RMS(Cart)= 0.00001072 RMS(Int)= 0.01232432 Iteration 7 RMS(Cart)= 0.00000029 RMS(Int)= 0.01232432 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06261 -0.00231 -0.00745 -0.00080 -0.00825 2.05436 R2 2.03824 0.00216 0.02135 -0.01706 0.00430 2.04254 R3 2.92638 -0.00535 -0.03658 0.01595 -0.02063 2.90576 R4 2.90518 -0.00267 0.00942 -0.02331 -0.01389 2.89129 R5 2.05604 -0.00012 -0.00437 0.00430 -0.00007 2.05597 R6 2.05701 -0.00099 -0.00525 0.00186 -0.00339 2.05363 R7 2.89768 -0.00966 -0.08915 0.05636 -0.03279 2.86489 R8 2.04872 -0.00509 -0.01149 -0.00707 -0.01856 2.03015 R9 2.52956 -0.01348 -0.01872 -0.02917 -0.04789 2.48167 R10 2.05257 -0.00540 -0.00097 -0.01961 -0.02058 2.03199 R11 2.54196 -0.03120 0.08181 -0.21574 -0.13393 2.40803 R12 2.04197 -0.00233 -0.00660 -0.00141 -0.00801 2.03396 R13 2.03496 -0.00338 0.00881 -0.02385 -0.01504 2.01991 R14 2.05028 -0.00310 -0.00465 -0.00677 -0.01142 2.03886 R15 2.03956 -0.00394 -0.01329 -0.00039 -0.01369 2.02588 A1 1.88683 -0.00051 -0.00130 -0.00374 -0.00532 1.88151 A2 1.87192 0.00103 -0.01987 0.02842 0.00853 1.88044 A3 1.90529 0.00018 0.01692 -0.01175 0.00517 1.91046 A4 1.94161 -0.00199 -0.00650 -0.01444 -0.02095 1.92066 A5 1.89173 0.00221 0.00664 0.01270 0.01925 1.91097 A6 1.96475 -0.00093 0.00447 -0.01123 -0.00672 1.95803 A7 1.86920 0.00467 0.05269 -0.02259 0.03072 1.89992 A8 1.92712 0.00027 0.01671 -0.03388 -0.01724 1.90988 A9 2.04621 -0.01037 -0.09492 0.04933 -0.04504 2.00117 A10 1.87184 -0.00239 -0.02667 0.01731 -0.01024 1.86160 A11 1.87664 0.00305 0.01642 0.00205 0.01981 1.89644 A12 1.86559 0.00520 0.03768 -0.01244 0.02424 1.88983 A13 1.97963 -0.00238 0.00692 0.04158 0.01852 1.99815 A14 2.06348 0.01163 0.06667 0.03260 0.07048 2.13397 A15 2.08736 0.00006 0.07709 -0.01046 0.03833 2.12569 A16 1.96085 0.00264 -0.00526 0.05631 0.03146 1.99231 A17 2.19763 -0.00507 -0.06380 0.07612 -0.00612 2.19151 A18 2.01339 0.00782 0.17334 -0.08627 0.06959 2.08298 A19 2.05189 0.00615 0.04614 0.03390 0.04928 2.10117 A20 2.23988 -0.00987 0.08507 -0.13808 -0.08377 2.15610 A21 1.96021 0.00681 0.00955 0.08678 0.06556 2.02577 A22 2.02402 0.00901 0.05848 0.05245 0.07607 2.10009 A23 2.23715 -0.00647 0.10445 -0.12748 -0.05788 2.17927 A24 1.96067 0.00282 -0.00088 0.07840 0.04264 2.00331 D1 1.02544 0.00038 0.01076 -0.00775 0.00348 1.02893 D2 -1.00709 0.00043 0.00512 0.00239 0.00768 -0.99941 D3 3.13451 0.00112 0.01312 0.01007 0.02237 -3.12630 D4 3.08544 -0.00072 -0.00691 -0.00312 -0.00948 3.07596 D5 1.05291 -0.00066 -0.01255 0.00702 -0.00528 1.04762 D6 -1.08868 0.00002 -0.00455 0.01469 0.00941 -1.07927 D7 -1.07053 0.00003 0.00018 -0.00525 -0.00450 -1.07503 D8 -3.10307 0.00008 -0.00546 0.00490 -0.00030 -3.10336 D9 1.03854 0.00077 0.00254 0.01257 0.01440 1.05293 D10 -1.29923 -0.00730 -0.10682 -0.04938 -0.15503 -1.45426 D11 1.27533 0.00801 0.12338 0.05331 0.17563 1.45096 D12 2.93260 -0.00804 -0.11814 -0.04556 -0.16268 2.76993 D13 -0.77602 0.00727 0.11206 0.05714 0.16799 -0.60803 D14 0.77737 -0.00646 -0.11760 -0.02869 -0.14514 0.63223 D15 -2.93125 0.00884 0.11260 0.07400 0.18552 -2.74573 D16 3.03531 0.00530 0.11471 0.01871 0.13004 -3.11783 D17 0.41028 -0.00889 -0.13872 -0.05434 -0.19048 0.21979 D18 -1.14270 0.00685 0.13398 0.02386 0.15472 -0.98798 D19 2.51545 -0.00734 -0.11945 -0.04920 -0.16581 2.34964 D20 0.86246 0.00810 0.12883 0.03873 0.16512 1.02758 D21 -1.76258 -0.00609 -0.12460 -0.03432 -0.15541 -1.91798 D22 3.06322 0.00278 0.02595 0.14579 0.16675 -3.05321 D23 -0.47910 0.02068 0.35588 0.17910 0.53098 0.05189 D24 -0.68101 0.01859 0.23873 0.27323 0.51595 -0.16506 D25 2.05985 0.03649 0.56866 0.30654 0.88018 2.94004 D26 3.02041 0.00343 0.09705 -0.08308 0.01948 3.03989 D27 0.16704 -0.01196 -0.27243 -0.02136 -0.28781 -0.12077 D28 0.40878 -0.00967 -0.10322 -0.19594 -0.30515 0.10363 D29 -2.44459 -0.02506 -0.47270 -0.13422 -0.61244 -3.05703 Item Value Threshold Converged? Maximum Force 0.036489 0.000450 NO RMS Force 0.009220 0.000300 NO Maximum Displacement 1.110726 0.001800 NO RMS Displacement 0.257135 0.001200 NO Predicted change in Energy=-7.602993D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.712518 0.324236 0.095316 2 1 0 -2.085229 -0.560438 0.170786 3 1 0 -3.743275 -0.001003 0.090071 4 6 0 -2.441678 1.197526 1.331604 5 1 0 -1.385661 1.458367 1.353370 6 1 0 -2.638877 0.621145 2.231540 7 6 0 -2.402448 1.059118 -1.210330 8 1 0 -1.553629 1.715783 -1.160921 9 6 0 -3.257859 2.473493 1.395779 10 1 0 -3.045438 3.089049 2.251466 11 6 0 -4.265253 2.746460 0.664736 12 1 0 -4.841887 3.637622 0.843059 13 1 0 -4.581764 2.138473 -0.155448 14 6 0 -2.942627 0.711616 -2.355780 15 1 0 -2.640784 1.198078 -3.270279 16 1 0 -3.668159 -0.067824 -2.479729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087122 0.000000 3 H 1.080865 1.751742 0.000000 4 C 1.537660 2.136585 2.161488 0.000000 5 H 2.151628 2.442023 3.046970 1.087972 0.000000 6 H 2.158015 2.439134 2.488504 1.086733 1.744326 7 C 1.530003 2.151992 2.147724 2.546001 2.786721 8 H 2.203987 2.690209 3.050719 2.696276 2.533010 9 C 2.570585 3.475688 2.839654 1.516034 2.130118 10 H 3.521933 4.309291 3.834974 2.188271 2.494105 11 C 2.932984 3.991500 2.855040 2.483814 3.228846 12 H 4.008973 5.067034 3.874730 3.457419 4.117653 13 H 2.616948 3.690967 2.310995 2.770680 3.599187 14 C 2.492165 2.955806 2.670403 3.752846 4.091402 15 H 3.477927 3.904093 3.734332 4.606188 4.798043 16 H 2.774494 3.126270 2.571766 4.199003 4.715051 6 7 8 9 10 6 H 0.000000 7 C 3.477670 0.000000 8 H 3.726230 1.074311 0.000000 9 C 2.124342 3.086096 3.164686 0.000000 10 H 2.501248 4.064245 3.969351 1.075282 0.000000 11 C 3.101119 3.135768 3.427569 1.274275 2.030524 12 H 3.985006 4.100727 4.303725 2.042019 2.347716 13 H 3.431444 2.650887 3.218578 2.066705 3.009506 14 C 4.598256 1.313243 2.089343 4.156654 5.185506 15 H 5.531986 2.078341 2.428850 4.876429 5.850571 16 H 4.871361 2.117403 3.064595 4.652548 5.721699 11 12 13 14 15 11 C 0.000000 12 H 1.076325 0.000000 13 H 1.068892 1.819926 0.000000 14 C 3.874719 4.732998 3.092596 0.000000 15 H 4.529982 5.264578 3.788656 1.078917 0.000000 16 H 4.261969 5.113599 3.332372 1.072047 1.811898 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 0.439687 -0.918227 -0.463389 2 1 0 0.882340 -1.907433 -0.549210 3 1 0 0.407372 -0.483704 -1.452537 4 6 0 -0.987016 -1.089207 0.084043 5 1 0 -0.935758 -1.588073 1.049542 6 1 0 -1.551143 -1.743532 -0.575206 7 6 0 1.307909 -0.048579 0.448099 8 1 0 1.120385 -0.178334 1.497929 9 6 0 -1.761238 0.204024 0.246814 10 1 0 -2.749281 0.077286 0.651711 11 6 0 -1.422573 1.335742 -0.230991 12 1 0 -2.081376 2.182478 -0.144430 13 1 0 -0.487497 1.515839 -0.716509 14 6 0 2.371085 0.584491 0.008230 15 1 0 3.006930 1.122972 0.693651 16 1 0 2.700913 0.593043 -1.011783 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0374483 2.3749464 1.8969966 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 222.4730619897 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) = -231.681759815 A.U. after 13 cycles Convg = 0.5106D-08 -V/T = 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000860867 0.007997598 -0.001227146 2 1 -0.000229479 0.000494441 -0.002103655 3 1 -0.001497322 -0.002171708 0.000377034 4 6 0.004398517 0.005003885 -0.002054580 5 1 0.000175705 -0.001064501 0.000260280 6 1 0.000269368 0.000144993 0.000338904 7 6 0.008480618 -0.029051169 0.010279595 8 1 -0.006138838 0.008909332 -0.002284382 9 6 0.037919135 -0.026754698 0.045386198 10 1 0.005402846 0.004255095 -0.002309660 11 6 -0.049025143 0.022772164 -0.034829724 12 1 -0.001011462 -0.001317543 -0.002119589 13 1 -0.000231183 0.000249119 -0.001787160 14 6 0.005573936 0.011570525 -0.015343014 15 1 -0.000506986 -0.002365460 0.001604664 16 1 -0.004440580 0.001327927 0.005812236 ------------------------------------------------------------------- Cartesian Forces: Max 0.049025143 RMS 0.014540092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.066611899 RMS 0.008706909 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -5.67D-02 DEPred=-7.60D-02 R= 7.45D-01 SS= 1.41D+00 RLast= 1.51D+00 DXNew= 1.4270D+00 4.5401D+00 Trust test= 7.45D-01 RLast= 1.51D+00 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00237 0.00238 0.00240 Eigenvalues --- 0.00273 0.00313 0.00346 0.02778 0.03731 Eigenvalues --- 0.04025 0.05217 0.05336 0.09127 0.09569 Eigenvalues --- 0.12500 0.12771 0.13311 0.15648 0.15970 Eigenvalues --- 0.16001 0.16051 0.16617 0.18120 0.21928 Eigenvalues --- 0.22061 0.22103 0.26364 0.28483 0.28524 Eigenvalues --- 0.28756 0.36861 0.37119 0.37206 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37243 Eigenvalues --- 0.37266 0.56469 RFO step: Lambda=-1.96888988D-02 EMin= 2.36462650D-03 Quartic linear search produced a step of 0.06647. Iteration 1 RMS(Cart)= 0.06347220 RMS(Int)= 0.00698410 Iteration 2 RMS(Cart)= 0.00781833 RMS(Int)= 0.00261256 Iteration 3 RMS(Cart)= 0.00008589 RMS(Int)= 0.00261068 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00261068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05436 -0.00068 -0.00055 -0.00129 -0.00183 2.05253 R2 2.04254 0.00208 0.00029 0.00224 0.00252 2.04506 R3 2.90576 0.00382 -0.00137 0.01681 0.01544 2.92120 R4 2.89129 -0.00407 -0.00092 -0.01789 -0.01881 2.87247 R5 2.05597 -0.00008 0.00000 0.00083 0.00083 2.05679 R6 2.05363 0.00015 -0.00023 0.00112 0.00089 2.05452 R7 2.86489 0.00325 -0.00218 0.02330 0.02112 2.88601 R8 2.03015 0.00049 -0.00123 0.00100 -0.00023 2.02992 R9 2.48167 0.00387 -0.00318 -0.00305 -0.00624 2.47543 R10 2.03199 0.00167 -0.00137 0.00086 -0.00050 2.03148 R11 2.40803 0.06661 -0.00890 0.15371 0.14481 2.55284 R12 2.03396 -0.00090 -0.00053 -0.00229 -0.00282 2.03114 R13 2.01991 0.00130 -0.00100 -0.00045 -0.00145 2.01847 R14 2.03886 -0.00257 -0.00076 -0.00738 -0.00814 2.03072 R15 2.02588 0.00137 -0.00091 0.00430 0.00339 2.02927 A1 1.88151 0.00009 -0.00035 -0.01030 -0.01063 1.87087 A2 1.88044 0.00028 0.00057 0.00931 0.01009 1.89053 A3 1.91046 -0.00407 0.00034 -0.03789 -0.03751 1.87295 A4 1.92066 -0.00157 -0.00139 0.00111 -0.00063 1.92003 A5 1.91097 0.00014 0.00128 0.01330 0.01431 1.92528 A6 1.95803 0.00492 -0.00045 0.02264 0.02205 1.98007 A7 1.89992 -0.00273 0.00204 -0.01618 -0.01474 1.88518 A8 1.90988 -0.00172 -0.00115 -0.01388 -0.01489 1.89499 A9 2.00117 0.00768 -0.00299 0.04618 0.04308 2.04425 A10 1.86160 0.00066 -0.00068 -0.00603 -0.00688 1.85472 A11 1.89644 -0.00087 0.00132 0.01057 0.01173 1.90817 A12 1.88983 -0.00343 0.00161 -0.02386 -0.02204 1.86779 A13 1.99815 0.00049 0.00123 0.03136 0.02291 2.02107 A14 2.13397 0.00798 0.00469 0.04057 0.03558 2.16954 A15 2.12569 -0.00708 0.00255 -0.02598 -0.03312 2.09257 A16 1.99231 -0.00409 0.00209 0.01118 0.00689 1.99920 A17 2.19151 0.00767 -0.00041 0.04826 0.04147 2.23299 A18 2.08298 -0.00270 0.00463 -0.03022 -0.03198 2.05099 A19 2.10117 0.00300 0.00328 0.02206 0.02440 2.12557 A20 2.15610 -0.00085 -0.00557 -0.02570 -0.03219 2.12391 A21 2.02577 -0.00216 0.00436 0.00444 0.00787 2.03364 A22 2.10009 0.00478 0.00506 0.03166 0.03483 2.13492 A23 2.17927 -0.00775 -0.00385 -0.06282 -0.06856 2.11071 A24 2.00331 0.00306 0.00283 0.03264 0.03359 2.03690 D1 1.02893 -0.00111 0.00023 0.00100 0.00138 1.03031 D2 -0.99941 0.00060 0.00051 0.02499 0.02545 -0.97396 D3 -3.12630 0.00099 0.00149 0.03431 0.03580 -3.09050 D4 3.07596 -0.00170 -0.00063 -0.00536 -0.00591 3.07005 D5 1.04762 0.00000 -0.00035 0.01863 0.01816 1.06579 D6 -1.07927 0.00040 0.00063 0.02795 0.02851 -1.05075 D7 -1.07503 0.00075 -0.00030 0.02802 0.02783 -1.04720 D8 -3.10336 0.00245 -0.00002 0.05201 0.05190 -3.05146 D9 1.05293 0.00285 0.00096 0.06133 0.06225 1.11518 D10 -1.45426 -0.00331 -0.01031 -0.09705 -0.10885 -1.56311 D11 1.45096 0.00200 0.01168 0.10952 0.12290 1.57386 D12 2.76993 -0.00111 -0.01081 -0.07009 -0.08239 2.68754 D13 -0.60803 0.00421 0.01117 0.13648 0.14936 -0.45868 D14 0.63223 -0.00255 -0.00965 -0.09631 -0.10777 0.52446 D15 -2.74573 0.00276 0.01233 0.11026 0.12397 -2.62176 D16 -3.11783 0.00233 0.00864 0.08702 0.09616 -3.02168 D17 0.21979 -0.00239 -0.01266 -0.08191 -0.09567 0.12412 D18 -0.98798 0.00340 0.01028 0.10565 0.11698 -0.87100 D19 2.34964 -0.00132 -0.01102 -0.06328 -0.07485 2.27480 D20 1.02758 0.00189 0.01098 0.09142 0.10324 1.13082 D21 -1.91798 -0.00282 -0.01033 -0.07751 -0.08858 -2.00657 D22 -3.05321 -0.00248 0.01108 -0.08446 -0.07106 -3.12428 D23 0.05189 0.00065 0.03530 -0.03178 0.00577 0.05765 D24 -0.16506 0.00443 0.03430 0.14553 0.17757 0.01251 D25 2.94004 0.00756 0.05851 0.19821 0.25441 -3.08874 D26 3.03989 0.00247 0.00129 0.10964 0.10978 -3.13351 D27 -0.12077 0.00153 -0.01913 0.16209 0.14180 0.02103 D28 0.10363 -0.00241 -0.02028 -0.07211 -0.09124 0.01240 D29 -3.05703 -0.00334 -0.04071 -0.01966 -0.05922 -3.11625 Item Value Threshold Converged? Maximum Force 0.066612 0.000450 NO RMS Force 0.008707 0.000300 NO Maximum Displacement 0.182776 0.001800 NO RMS Displacement 0.065293 0.001200 NO Predicted change in Energy=-1.325346D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.670460 0.286597 0.089209 2 1 0 -2.028975 -0.585483 0.176952 3 1 0 -3.692648 -0.068439 0.073808 4 6 0 -2.441101 1.184910 1.326151 5 1 0 -1.389115 1.463131 1.349650 6 1 0 -2.619947 0.594149 2.221154 7 6 0 -2.329020 0.968837 -1.225521 8 1 0 -1.552143 1.709291 -1.180029 9 6 0 -3.299390 2.442798 1.442020 10 1 0 -3.028156 3.095450 2.252042 11 6 0 -4.337959 2.814427 0.662143 12 1 0 -4.872035 3.731970 0.829891 13 1 0 -4.678485 2.205405 -0.146577 14 6 0 -2.911473 0.702983 -2.368333 15 1 0 -2.633790 1.194397 -3.282769 16 1 0 -3.722390 0.001278 -2.424550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086152 0.000000 3 H 1.082200 1.745216 0.000000 4 C 1.545832 2.150534 2.169243 0.000000 5 H 2.148206 2.445702 3.046267 1.088409 0.000000 6 H 2.154607 2.433010 2.490142 1.087205 1.740573 7 C 1.520048 2.114915 2.150274 2.563255 2.785543 8 H 2.210351 2.708275 3.051916 2.710380 2.546850 9 C 2.621994 3.519209 2.886688 1.527209 2.148820 10 H 3.563067 4.342076 3.898262 2.202742 2.482988 11 C 3.082001 4.138382 3.012222 2.587335 3.315773 12 H 4.155254 5.210539 4.050398 3.555731 4.189094 13 H 2.787397 3.861817 2.488134 2.866396 3.689121 14 C 2.504191 2.986206 2.677570 3.755358 4.088862 15 H 3.492231 3.937441 3.739324 4.612955 4.804241 16 H 2.739880 3.159075 2.499507 4.136477 4.671806 6 7 8 9 10 6 H 0.000000 7 C 3.479166 0.000000 8 H 3.735210 1.074188 0.000000 9 C 2.118064 3.198429 3.235126 0.000000 10 H 2.534580 4.135785 3.984867 1.075015 0.000000 11 C 3.211186 3.317426 3.517911 1.350905 2.079023 12 H 4.105293 4.280952 4.376379 2.123647 2.414033 13 H 3.527021 2.865869 3.329890 2.117050 3.044526 14 C 4.600024 1.309943 2.067003 4.206688 5.204361 15 H 5.536574 2.091897 2.420040 4.932054 5.865463 16 H 4.811386 2.077335 3.029210 4.592419 5.650342 11 12 13 14 15 11 C 0.000000 12 H 1.074831 0.000000 13 H 1.068126 1.822458 0.000000 14 C 3.959399 4.821535 3.211822 0.000000 15 H 4.592496 5.325691 3.877964 1.074611 0.000000 16 H 4.221422 5.082434 3.310808 1.073842 1.828968 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 0.494870 -0.932168 -0.464185 2 1 0 0.960711 -1.909696 -0.548781 3 1 0 0.458974 -0.507743 -1.459037 4 6 0 -0.938783 -1.122743 0.081633 5 1 0 -0.867781 -1.616853 1.048818 6 1 0 -1.470109 -1.809314 -0.572834 7 6 0 1.378408 -0.086653 0.438594 8 1 0 1.157257 -0.136225 1.488601 9 6 0 -1.804992 0.127932 0.215281 10 1 0 -2.748431 -0.032497 0.705018 11 6 0 -1.526088 1.380471 -0.206978 12 1 0 -2.210141 2.195183 -0.053429 13 1 0 -0.618658 1.610162 -0.721473 14 6 0 2.362180 0.666587 0.013422 15 1 0 2.977274 1.240075 0.682421 16 1 0 2.567337 0.766348 -1.035909 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7266768 2.3075742 1.8192308 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 219.2736985080 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) = -231.686321702 A.U. after 12 cycles Convg = 0.3032D-08 -V/T = 2.0023 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 -0.000433851 0.004646454 -0.002237396 2 1 0.000200778 -0.000374211 0.003341493 3 1 -0.001361381 -0.000539537 -0.000859791 4 6 -0.004101870 0.001771956 -0.000260809 5 1 -0.001697443 0.002630811 0.000914605 6 1 0.001254462 -0.001113964 0.000109812 7 6 0.000619445 0.002838566 0.009420679 8 1 0.002677985 -0.000522159 0.000139574 9 6 -0.027676340 0.010729435 -0.026414197 10 1 0.002123129 -0.000083316 0.001054597 11 6 0.031734571 -0.016126957 0.024081552 12 1 0.001642986 -0.001458448 0.002004076 13 1 0.000481415 -0.000313315 -0.003864110 14 6 -0.005749016 0.000805439 -0.005963949 15 1 0.000193599 -0.001089135 0.000963856 16 1 0.000091530 -0.001801618 -0.002429994 ------------------------------------------------------------------- Cartesian Forces: Max 0.031734571 RMS 0.008797929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.043782984 RMS 0.005943091 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -4.56D-03 DEPred=-1.33D-02 R= 3.44D-01 Trust test= 3.44D-01 RLast= 5.80D-01 DXMaxT set to 1.43D+00 ITU= 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00237 0.00237 0.00237 0.00238 Eigenvalues --- 0.00241 0.00304 0.00344 0.03283 0.03496 Eigenvalues --- 0.03853 0.05197 0.05282 0.09409 0.09948 Eigenvalues --- 0.12665 0.13185 0.13491 0.15829 0.15979 Eigenvalues --- 0.16011 0.16095 0.16646 0.18617 0.21939 Eigenvalues --- 0.21995 0.22087 0.26475 0.28352 0.28524 Eigenvalues --- 0.31372 0.36854 0.37131 0.37143 0.37225 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37237 Eigenvalues --- 0.37511 0.66128 RFO step: Lambda=-2.41330314D-03 EMin= 2.34972651D-03 Quartic linear search produced a step of -0.35288. Iteration 1 RMS(Cart)= 0.07353112 RMS(Int)= 0.01299433 Iteration 2 RMS(Cart)= 0.01415493 RMS(Int)= 0.00239476 Iteration 3 RMS(Cart)= 0.00040628 RMS(Int)= 0.00235618 Iteration 4 RMS(Cart)= 0.00000108 RMS(Int)= 0.00235618 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00235618 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05253 0.00069 0.00065 -0.00070 -0.00006 2.05247 R2 2.04506 0.00148 -0.00089 0.00551 0.00462 2.04968 R3 2.92120 -0.00365 -0.00545 -0.00453 -0.00998 2.91122 R4 2.87247 -0.00223 0.00664 -0.01214 -0.00550 2.86697 R5 2.05679 -0.00095 -0.00029 -0.00204 -0.00233 2.05447 R6 2.05452 0.00049 -0.00031 0.00040 0.00008 2.05460 R7 2.88601 -0.01088 -0.00745 -0.02286 -0.03031 2.85570 R8 2.02992 0.00158 0.00008 0.00143 0.00151 2.03143 R9 2.47543 0.00933 0.00220 0.02338 0.02558 2.50102 R10 2.03148 0.00128 0.00018 0.00207 0.00224 2.03373 R11 2.55284 -0.04378 -0.05110 -0.00867 -0.05977 2.49307 R12 2.03114 -0.00175 0.00100 -0.00496 -0.00396 2.02717 R13 2.01847 0.00295 0.00051 0.00536 0.00587 2.02433 R14 2.03072 -0.00127 0.00287 -0.00640 -0.00353 2.02719 R15 2.02927 0.00124 -0.00120 0.00231 0.00111 2.03038 A1 1.87087 -0.00010 0.00375 -0.00471 -0.00099 1.86988 A2 1.89053 -0.00199 -0.00356 -0.01025 -0.01387 1.87666 A3 1.87295 0.00287 0.01324 -0.00036 0.01284 1.88579 A4 1.92003 0.00124 0.00022 0.00277 0.00311 1.92314 A5 1.92528 -0.00036 -0.00505 0.00589 0.00093 1.92621 A6 1.98007 -0.00159 -0.00778 0.00559 -0.00213 1.97794 A7 1.88518 0.00468 0.00520 0.01541 0.02069 1.90587 A8 1.89499 0.00076 0.00525 -0.00249 0.00273 1.89772 A9 2.04425 -0.00710 -0.01520 -0.01128 -0.02643 2.01783 A10 1.85472 -0.00109 0.00243 -0.00375 -0.00133 1.85339 A11 1.90817 -0.00051 -0.00414 -0.00489 -0.00885 1.89931 A12 1.86779 0.00366 0.00778 0.00723 0.01494 1.88273 A13 2.02107 -0.00107 -0.00809 -0.00242 -0.00793 2.01313 A14 2.16954 0.00115 -0.01255 0.02017 0.01015 2.17969 A15 2.09257 -0.00008 0.01169 -0.01723 -0.00305 2.08952 A16 1.99920 0.00134 -0.00243 -0.00508 -0.00642 1.99278 A17 2.23299 -0.00652 -0.01463 -0.00983 -0.02343 2.20956 A18 2.05099 0.00518 0.01129 0.01541 0.02766 2.07865 A19 2.12557 -0.00320 -0.00861 -0.00141 -0.01310 2.11247 A20 2.12391 0.00187 0.01136 -0.00206 0.00623 2.13014 A21 2.03364 0.00134 -0.00278 0.00495 -0.00093 2.03271 A22 2.13492 -0.00145 -0.01229 0.01331 -0.00910 2.12582 A23 2.11071 0.00290 0.02419 -0.01254 0.00153 2.11224 A24 2.03690 -0.00138 -0.01185 0.00752 -0.01472 2.02218 D1 1.03031 0.00195 -0.00049 0.05625 0.05581 1.08611 D2 -0.97396 0.00040 -0.00898 0.05391 0.04494 -0.92902 D3 -3.09050 -0.00005 -0.01263 0.05427 0.04156 -3.04893 D4 3.07005 0.00138 0.00209 0.04624 0.04839 3.11844 D5 1.06579 -0.00017 -0.00641 0.04390 0.03752 1.10331 D6 -1.05075 -0.00063 -0.01006 0.04426 0.03414 -1.01661 D7 -1.04720 0.00069 -0.00982 0.06021 0.05044 -0.99676 D8 -3.05146 -0.00086 -0.01832 0.05787 0.03957 -3.01189 D9 1.11518 -0.00132 -0.02197 0.05823 0.03619 1.15138 D10 -1.56311 0.00169 0.03841 0.00390 0.04286 -1.52025 D11 1.57386 0.00098 -0.04337 0.13601 0.09207 1.66593 D12 2.68754 0.00037 0.02907 0.00658 0.03616 2.72370 D13 -0.45868 -0.00034 -0.05270 0.13869 0.08537 -0.37330 D14 0.52446 0.00019 0.03803 -0.00574 0.03292 0.55738 D15 -2.62176 -0.00052 -0.04375 0.12638 0.08214 -2.53962 D16 -3.02168 -0.00099 -0.03393 0.03971 0.00518 -3.01649 D17 0.12412 -0.00069 0.03376 -0.10578 -0.07146 0.05266 D18 -0.87100 -0.00045 -0.04128 0.04795 0.00610 -0.86490 D19 2.27480 -0.00015 0.02641 -0.09754 -0.07054 2.20425 D20 1.13082 -0.00005 -0.03643 0.04493 0.00793 1.13874 D21 -2.00657 0.00025 0.03126 -0.10056 -0.06872 -2.07529 D22 -3.12428 0.00102 0.02508 -0.03509 -0.01186 -3.13613 D23 0.05765 -0.00121 -0.00204 -0.28833 -0.29023 -0.23257 D24 0.01251 0.00029 -0.06266 0.10215 0.03935 0.05186 D25 -3.08874 -0.00194 -0.08978 -0.15109 -0.23902 2.95543 D26 -3.13351 -0.00093 -0.03874 0.03112 -0.00694 -3.14045 D27 0.02103 -0.00234 -0.05004 -0.11011 -0.15911 -0.13808 D28 0.01240 -0.00061 0.03220 -0.11806 -0.08689 -0.07450 D29 -3.11625 -0.00202 0.02090 -0.25928 -0.23906 2.92787 Item Value Threshold Converged? Maximum Force 0.043783 0.000450 NO RMS Force 0.005943 0.000300 NO Maximum Displacement 0.355306 0.001800 NO RMS Displacement 0.077439 0.001200 NO Predicted change in Energy=-3.355907D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.690828 0.294687 0.113664 2 1 0 -2.061179 -0.584354 0.216077 3 1 0 -3.719800 -0.048274 0.106909 4 6 0 -2.437588 1.192118 1.339950 5 1 0 -1.397084 1.507224 1.343598 6 1 0 -2.578214 0.600028 2.240929 7 6 0 -2.349593 0.966448 -1.203150 8 1 0 -1.538307 1.670626 -1.163837 9 6 0 -3.317947 2.415698 1.446977 10 1 0 -3.043142 3.088358 2.240843 11 6 0 -4.301672 2.750438 0.634126 12 1 0 -4.871404 3.645129 0.794417 13 1 0 -4.490465 2.221201 -0.277906 14 6 0 -3.000777 0.778490 -2.339915 15 1 0 -2.713092 1.276854 -3.245261 16 1 0 -3.695996 -0.032970 -2.452180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086121 0.000000 3 H 1.084643 1.746517 0.000000 4 C 1.540549 2.135563 2.168647 0.000000 5 H 2.157952 2.467190 3.056793 1.087177 0.000000 6 H 2.152016 2.402106 2.505505 1.087249 1.738757 7 C 1.517137 2.121880 2.150205 2.554609 2.772299 8 H 2.203070 2.694900 3.054230 2.703076 2.516719 9 C 2.582574 3.477771 2.833448 1.511169 2.127375 10 H 3.528968 4.307290 3.853570 2.184955 2.452456 11 C 2.982685 4.039234 2.906772 2.530090 3.238142 12 H 4.055095 5.110809 3.929387 3.498332 4.116204 13 H 2.665235 3.743874 2.427453 2.809052 3.564834 14 C 2.519957 3.045206 2.680947 3.745621 4.083032 15 H 3.499646 3.983710 3.742522 4.594262 4.779391 16 H 2.775117 3.177459 2.559245 4.179077 4.697353 6 7 8 9 10 6 H 0.000000 7 C 3.471054 0.000000 8 H 3.717528 1.074986 0.000000 9 C 2.115235 3.171941 3.246320 0.000000 10 H 2.531392 4.104217 3.983257 1.076203 0.000000 11 C 3.190045 3.220065 3.469128 1.319278 2.068726 12 H 4.077224 4.186303 4.340847 2.085801 2.396807 13 H 3.553792 2.648360 3.131012 2.094720 3.031633 14 C 4.603753 1.323481 2.077952 4.137825 5.130363 15 H 5.529428 2.097308 2.422293 4.866201 5.786866 16 H 4.865737 2.090864 3.036064 4.619775 5.673920 11 12 13 14 15 11 C 0.000000 12 H 1.072735 0.000000 13 H 1.071231 1.822789 0.000000 14 C 3.798135 4.641218 2.924460 0.000000 15 H 4.443499 5.156165 3.585532 1.072745 0.000000 16 H 4.199938 5.044837 3.231088 1.074430 1.819538 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 0.436048 -0.951262 -0.462740 2 1 0 0.848105 -1.951693 -0.557638 3 1 0 0.408171 -0.521365 -1.458161 4 6 0 -0.992571 -1.089156 0.097013 5 1 0 -0.947573 -1.542624 1.084077 6 1 0 -1.547867 -1.782360 -0.530064 7 6 0 1.357668 -0.146467 0.434269 8 1 0 1.158031 -0.224511 1.487668 9 6 0 -1.786147 0.193820 0.185587 10 1 0 -2.731551 0.093407 0.689910 11 6 0 -1.397134 1.388642 -0.216361 12 1 0 -2.036151 2.243544 -0.108845 13 1 0 -0.395800 1.579475 -0.545675 14 6 0 2.322289 0.652458 0.006685 15 1 0 2.949353 1.195740 0.686697 16 1 0 2.654368 0.622169 -1.014690 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7706336 2.4026908 1.8774174 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 221.2391810522 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) = -231.684992290 A.U. after 11 cycles Convg = 0.7093D-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 0.003455116 -0.004920499 -0.003127692 2 1 0.000356570 -0.001512911 0.001325349 3 1 0.000690384 0.000613672 -0.000372754 4 6 -0.000692581 0.000786521 -0.000865834 5 1 0.000447464 -0.000033662 -0.000424252 6 1 0.000313730 -0.000610999 -0.000116125 7 6 -0.010668957 0.006365883 -0.003105377 8 1 -0.000655697 0.002532457 0.000189011 9 6 0.001030854 0.005046583 -0.006236715 10 1 -0.004890837 -0.002955083 0.005133608 11 6 0.008485901 0.003081360 -0.001886856 12 1 -0.000417766 0.000529487 0.000285490 13 1 -0.005696814 -0.003810179 0.003913178 14 6 0.018383749 -0.013674770 0.002808008 15 1 -0.000608703 0.001997959 0.000315319 16 1 -0.009532414 0.006564181 0.002165642 ------------------------------------------------------------------- Cartesian Forces: Max 0.018383749 RMS 0.004943342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.010860892 RMS 0.002618004 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 7 6 DE= 1.33D-03 DEPred=-3.36D-03 R=-3.96D-01 Trust test=-3.96D-01 RLast= 5.49D-01 DXMaxT set to 7.14D-01 ITU= -1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00215 0.00237 0.00237 0.00241 0.00259 Eigenvalues --- 0.00355 0.00399 0.01319 0.03484 0.03660 Eigenvalues --- 0.03894 0.05213 0.05311 0.09253 0.09740 Eigenvalues --- 0.12299 0.12740 0.13379 0.15750 0.15855 Eigenvalues --- 0.15978 0.16016 0.16451 0.18316 0.21684 Eigenvalues --- 0.21987 0.22083 0.26473 0.27815 0.28522 Eigenvalues --- 0.29002 0.36616 0.36943 0.37133 0.37176 Eigenvalues --- 0.37227 0.37230 0.37230 0.37230 0.37238 Eigenvalues --- 0.37250 0.45690 RFO step: Lambda=-8.96580114D-03 EMin= 2.15419283D-03 Quartic linear search produced a step of -0.58734. Iteration 1 RMS(Cart)= 0.10000762 RMS(Int)= 0.03578976 Iteration 2 RMS(Cart)= 0.04111242 RMS(Int)= 0.00552404 Iteration 3 RMS(Cart)= 0.00261450 RMS(Int)= 0.00480239 Iteration 4 RMS(Cart)= 0.00001655 RMS(Int)= 0.00480236 Iteration 5 RMS(Cart)= 0.00000017 RMS(Int)= 0.00480236 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05247 0.00156 0.00003 0.00354 0.00357 2.05604 R2 2.04968 -0.00085 -0.00271 0.01149 0.00878 2.05845 R3 2.91122 0.00079 0.00586 -0.02572 -0.01986 2.89136 R4 2.86697 -0.00108 0.00323 -0.00981 -0.00658 2.86040 R5 2.05447 0.00042 0.00137 -0.00449 -0.00312 2.05135 R6 2.05460 0.00020 -0.00005 0.00121 0.00116 2.05576 R7 2.85570 0.00248 0.01780 -0.07641 -0.05861 2.79709 R8 2.03143 0.00117 -0.00089 0.00662 0.00573 2.03716 R9 2.50102 -0.00787 -0.01503 0.04142 0.02639 2.52741 R10 2.03373 0.00069 -0.00132 0.00923 0.00791 2.04164 R11 2.49307 -0.00324 0.03510 -0.15550 -0.12040 2.37268 R12 2.02717 0.00071 0.00233 -0.00728 -0.00495 2.02223 R13 2.02433 -0.00045 -0.00345 0.01619 0.01275 2.03708 R14 2.02719 0.00050 0.00207 -0.00492 -0.00285 2.02434 R15 2.03038 0.00098 -0.00065 0.00394 0.00329 2.03367 A1 1.86988 -0.00010 0.00058 -0.00063 -0.00015 1.86973 A2 1.87666 -0.00033 0.00815 -0.03814 -0.02992 1.84674 A3 1.88579 0.00079 -0.00754 0.03984 0.03224 1.91803 A4 1.92314 0.00012 -0.00183 0.00880 0.00697 1.93011 A5 1.92621 0.00006 -0.00055 -0.00244 -0.00301 1.92320 A6 1.97794 -0.00051 0.00125 -0.00735 -0.00607 1.97187 A7 1.90587 -0.00152 -0.01215 0.04916 0.03671 1.94258 A8 1.89772 -0.00141 -0.00160 0.00603 0.00446 1.90218 A9 2.01783 0.00396 0.01552 -0.05920 -0.04357 1.97425 A10 1.85339 0.00057 0.00078 -0.00653 -0.00589 1.84750 A11 1.89931 -0.00066 0.00520 -0.02046 -0.01495 1.88437 A12 1.88273 -0.00116 -0.00877 0.03448 0.02577 1.90850 A13 2.01313 0.00060 0.00466 -0.02169 -0.01814 1.99499 A14 2.17969 -0.00011 -0.00596 0.02069 0.01360 2.19329 A15 2.08952 -0.00043 0.00179 0.00360 0.00423 2.09375 A16 1.99278 -0.00063 0.00377 -0.01987 -0.01946 1.97332 A17 2.20956 0.00191 0.01376 -0.05349 -0.04330 2.16625 A18 2.07865 -0.00110 -0.01625 0.08092 0.06075 2.13940 A19 2.11247 -0.00077 0.00769 -0.02535 -0.03282 2.07965 A20 2.13014 0.00210 -0.00366 0.05730 0.03852 2.16866 A21 2.03271 -0.00055 0.00054 -0.00150 -0.01641 2.01630 A22 2.12582 -0.00115 0.00534 -0.00486 -0.01549 2.11033 A23 2.11224 0.00338 -0.00090 0.07043 0.05358 2.16582 A24 2.02218 0.00008 0.00865 -0.01808 -0.02558 1.99660 D1 1.08611 0.00008 -0.03278 0.07891 0.04636 1.13247 D2 -0.92902 0.00099 -0.02640 0.05677 0.03035 -0.89867 D3 -3.04893 0.00086 -0.02441 0.04797 0.02341 -3.02553 D4 3.11844 -0.00017 -0.02842 0.06122 0.03301 -3.13174 D5 1.10331 0.00074 -0.02204 0.03907 0.01700 1.12031 D6 -1.01661 0.00062 -0.02005 0.03027 0.01006 -1.00655 D7 -0.99676 -0.00037 -0.02962 0.05937 0.02993 -0.96684 D8 -3.01189 0.00054 -0.02324 0.03722 0.01392 -2.99797 D9 1.15138 0.00041 -0.02126 0.02843 0.00697 1.15835 D10 -1.52025 0.00117 -0.02517 0.10262 0.07729 -1.44297 D11 1.66593 -0.00027 -0.05408 0.03439 -0.01936 1.64657 D12 2.72370 0.00079 -0.02124 0.08158 0.06007 2.78376 D13 -0.37330 -0.00064 -0.05014 0.01335 -0.03658 -0.40988 D14 0.55738 0.00097 -0.01934 0.07733 0.05770 0.61507 D15 -2.53962 -0.00046 -0.04824 0.00910 -0.03895 -2.57857 D16 -3.01649 -0.00152 -0.00304 -0.08682 -0.08827 -3.10476 D17 0.05266 0.00143 0.04197 0.04084 0.08066 0.13332 D18 -0.86490 -0.00120 -0.00359 -0.08083 -0.08231 -0.94721 D19 2.20425 0.00175 0.04143 0.04683 0.08663 2.29088 D20 1.13874 -0.00147 -0.00465 -0.08089 -0.08364 1.05511 D21 -2.07529 0.00148 0.04036 0.04676 0.08530 -1.98999 D22 -3.13613 -0.00092 0.00696 -0.02157 -0.01325 3.13380 D23 -0.23257 0.01086 0.17046 0.21866 0.38842 0.15585 D24 0.05186 -0.00244 -0.02311 -0.09201 -0.11442 -0.06256 D25 2.95543 0.00934 0.14039 0.14822 0.28725 -3.04051 D26 -3.14045 -0.00172 0.00408 -0.11359 -0.11061 3.03212 D27 -0.13808 0.00515 0.09345 0.15431 0.24402 0.10594 D28 -0.07450 0.00138 0.05104 0.01563 0.07041 -0.00408 D29 2.92787 0.00825 0.14041 0.28353 0.42505 -2.93027 Item Value Threshold Converged? Maximum Force 0.010861 0.000450 NO RMS Force 0.002618 0.000300 NO Maximum Displacement 0.532165 0.001800 NO RMS Displacement 0.129687 0.001200 NO Predicted change in Energy=-7.373966D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.709206 0.331171 0.127845 2 1 0 -2.118919 -0.569409 0.283686 3 1 0 -3.755970 0.030134 0.113416 4 6 0 -2.424434 1.229978 1.332867 5 1 0 -1.385841 1.545071 1.353120 6 1 0 -2.579397 0.658268 2.245326 7 6 0 -2.331873 0.972715 -1.190183 8 1 0 -1.453691 1.596304 -1.144795 9 6 0 -3.270578 2.444005 1.365151 10 1 0 -3.043891 3.095905 2.196341 11 6 0 -4.228179 2.656035 0.581257 12 1 0 -4.850844 3.512037 0.738404 13 1 0 -4.595667 1.939592 -0.135469 14 6 0 -2.952879 0.777543 -2.358525 15 1 0 -2.624540 1.278424 -3.246703 16 1 0 -3.881177 0.243927 -2.466497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088012 0.000000 3 H 1.089287 1.751679 0.000000 4 C 1.530041 2.105210 2.167873 0.000000 5 H 2.173970 2.480346 3.073990 1.085527 0.000000 6 H 2.146524 2.359504 2.514740 1.087863 1.734078 7 C 1.513657 2.143778 2.148460 2.537821 2.773258 8 H 2.190089 2.678320 3.055564 2.686140 2.499361 9 C 2.511997 3.402432 2.762104 1.480156 2.088171 10 H 3.469069 4.236548 3.774199 2.147323 2.421825 11 C 2.813868 3.865360 2.708728 2.419102 3.147841 12 H 3.882950 4.932381 3.703108 3.383586 4.031511 13 H 2.493007 3.550359 2.100729 2.715477 3.560130 14 C 2.537845 3.080754 2.704453 3.756371 4.101343 15 H 3.505999 4.016688 3.758824 4.584196 4.771147 16 H 2.848111 3.366092 2.591782 4.186832 4.744381 6 7 8 9 10 6 H 0.000000 7 C 3.458738 0.000000 8 H 3.693243 1.078020 0.000000 9 C 2.107437 3.094446 3.212398 0.000000 10 H 2.481980 4.059982 3.992584 1.080387 0.000000 11 C 3.078746 3.093145 3.435123 1.255567 2.050493 12 H 3.946427 4.063597 4.330949 2.007672 2.358777 13 H 3.372732 2.678066 3.317920 2.064499 3.030249 14 C 4.620514 1.337446 2.095489 4.091917 5.111740 15 H 5.527116 2.099616 2.426922 4.800535 5.753765 16 H 4.905872 2.135521 3.077094 4.460347 5.529637 11 12 13 14 15 11 C 0.000000 12 H 1.070115 0.000000 13 H 1.077977 1.816963 0.000000 14 C 3.714490 4.546504 2.998513 0.000000 15 H 4.372956 5.081981 3.741959 1.071237 0.000000 16 H 3.902240 4.678909 2.969758 1.076170 1.805005 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 -0.356634 -0.915509 0.503053 2 1 0 -0.690654 -1.935428 0.681839 3 1 0 -0.324666 -0.414321 1.469664 4 6 0 1.049646 -1.034939 -0.087827 5 1 0 1.030096 -1.524319 -1.056586 6 1 0 1.650880 -1.673588 0.555671 7 6 0 -1.327282 -0.209856 -0.419473 8 1 0 -1.169082 -0.409840 -1.466901 9 6 0 1.724683 0.272280 -0.250210 10 1 0 2.703119 0.190254 -0.700956 11 6 0 1.269368 1.358759 0.184186 12 1 0 1.869647 2.241700 0.111891 13 1 0 0.389165 1.444653 0.800546 14 6 0 -2.351429 0.558817 -0.033432 15 1 0 -2.988911 1.029144 -0.754513 16 1 0 -2.519708 0.874430 0.981562 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0264768 2.4666625 1.9583726 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 224.3424749780 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) = -231.676154215 A.U. after 13 cycles Convg = 0.6810D-08 -V/T = 2.0006 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 0.002422398 -0.009212313 -0.001177123 2 1 -0.000475423 -0.001382851 -0.006051668 3 1 0.004607426 -0.000478442 0.001239146 4 6 0.007319161 -0.007307024 0.003393030 5 1 0.003384831 -0.004208712 -0.003707209 6 1 -0.000386102 0.000134225 0.000263739 7 6 -0.007787895 -0.011064494 -0.020841279 8 1 -0.000674653 -0.001134676 -0.003171086 9 6 0.063086621 -0.013550997 0.063678674 10 1 -0.000952748 0.005752716 -0.007200388 11 6 -0.088576664 0.018825894 -0.042656923 12 1 -0.003026036 0.005055286 -0.006492273 13 1 0.007750755 0.009602331 -0.002210201 14 6 0.005445995 0.015307498 0.022329086 15 1 0.003880460 -0.000965665 -0.001762021 16 1 0.003981875 -0.005372777 0.004366496 ------------------------------------------------------------------- Cartesian Forces: Max 0.088576664 RMS 0.020589455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.101672497 RMS 0.014820051 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Iteration 1 RMS(Cart)= 0.09844127 RMS(Int)= 0.03726015 Iteration 2 RMS(Cart)= 0.04278618 RMS(Int)= 0.00303161 Iteration 3 RMS(Cart)= 0.00273016 RMS(Int)= 0.00000702 Iteration 4 RMS(Cart)= 0.00000898 RMS(Int)= 0.00000000 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Update second derivatives using D2CorX and points 5 8 7 6 DE= 1.33D-03 DEPred=-7.37D-03 R=-1.80D-01 Trust test=-1.80D-01 RLast= 5.49D-01 DXMaxT set to 3.57D-01 ITU= -1 -1 0 1 1 0 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.58734. Iteration 1 RMS(Cart)= 0.04538634 RMS(Int)= 0.00402559 Iteration 2 RMS(Cart)= 0.00222966 RMS(Int)= 0.00353969 Iteration 3 RMS(Cart)= 0.00000476 RMS(Int)= 0.00353969 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00353969 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05247 0.00156 0.00003 0.00000 0.00361 2.05608 R2 2.04968 -0.00085 -0.00271 0.00000 0.00606 2.05574 R3 2.91122 0.00079 0.00586 0.00000 -0.01399 2.89722 R4 2.86697 -0.00108 0.00323 0.00000 -0.00334 2.86363 R5 2.05447 0.00042 0.00137 0.00000 -0.00175 2.05272 R6 2.05460 0.00020 -0.00005 0.00000 0.00111 2.05571 R7 2.85570 0.00248 0.01780 0.00000 -0.04080 2.81489 R8 2.03143 0.00117 -0.00089 0.00000 0.00485 2.03628 R9 2.50102 -0.00787 -0.01503 0.00000 0.01136 2.51238 R10 2.03373 0.00069 -0.00132 0.00000 0.00659 2.04032 R11 2.49307 -0.00324 0.03510 0.00000 -0.08529 2.40778 R12 2.02717 0.00071 0.00233 0.00000 -0.00262 2.02455 R13 2.02433 -0.00045 -0.00345 0.00000 0.00930 2.03363 R14 2.02719 0.00050 0.00207 0.00000 -0.00078 2.02642 R15 2.03038 0.00098 -0.00065 0.00000 0.00264 2.03301 A1 1.86988 -0.00010 0.00058 0.00000 0.00052 1.87040 A2 1.87666 -0.00033 0.00815 0.00000 -0.02182 1.85484 A3 1.88579 0.00079 -0.00754 0.00000 0.02474 1.91053 A4 1.92314 0.00012 -0.00183 0.00000 0.00514 1.92828 A5 1.92621 0.00006 -0.00055 0.00000 -0.00354 1.92267 A6 1.97794 -0.00051 0.00125 0.00000 -0.00484 1.97310 A7 1.90587 -0.00152 -0.01215 0.00000 0.02487 1.93074 A8 1.89772 -0.00141 -0.00160 0.00000 0.00282 1.90055 A9 2.01783 0.00396 0.01552 0.00000 -0.02813 1.98970 A10 1.85339 0.00057 0.00078 0.00000 -0.00497 1.84842 A11 1.89931 -0.00066 0.00520 0.00000 -0.01002 1.88930 A12 1.88273 -0.00116 -0.00877 0.00000 0.01694 1.89966 A13 2.01313 0.00060 0.00466 0.00000 -0.01419 1.99894 A14 2.17969 -0.00011 -0.00596 0.00000 0.00693 2.18662 A15 2.08952 -0.00043 0.00179 0.00000 0.00531 2.09482 A16 1.99278 -0.00063 0.00377 0.00000 -0.01765 1.97513 A17 2.20956 0.00191 0.01376 0.00000 -0.03151 2.17805 A18 2.07865 -0.00110 -0.01625 0.00000 0.04251 2.12116 A19 2.11247 -0.00077 0.00769 0.00000 -0.03267 2.07980 A20 2.13014 0.00210 -0.00366 0.00000 0.02735 2.15749 A21 2.03271 -0.00055 0.00054 0.00000 -0.02371 2.00900 A22 2.12582 -0.00115 0.00534 0.00000 -0.02460 2.10121 A23 2.11224 0.00338 -0.00090 0.00000 0.03826 2.15050 A24 2.02218 0.00008 0.00865 0.00000 -0.03204 1.99013 D1 1.08611 0.00008 -0.03278 0.00000 0.01337 1.09948 D2 -0.92902 0.00099 -0.02640 0.00000 0.00398 -0.92503 D3 -3.04893 0.00086 -0.02441 0.00000 -0.00086 -3.04979 D4 -3.16475 -0.00017 -0.02842 0.00000 0.00439 3.12283 D5 1.10331 0.00074 -0.02204 0.00000 -0.00500 1.09831 D6 -1.01661 0.00062 -0.02005 0.00000 -0.00984 -1.02645 D7 -0.99676 -0.00037 -0.02962 0.00000 0.00012 -0.99664 D8 -3.01189 0.00054 -0.02324 0.00000 -0.00927 -3.02116 D9 1.15138 0.00041 -0.02126 0.00000 -0.01411 1.13727 D10 -1.52025 0.00117 -0.02517 0.00000 0.05200 -1.46825 D11 1.66593 -0.00027 -0.05408 0.00000 -0.07344 1.59249 D12 2.72370 0.00079 -0.02124 0.00000 0.03880 2.76250 D13 -0.37330 -0.00064 -0.05014 0.00000 -0.08663 -0.45994 D14 0.55738 0.00097 -0.01934 0.00000 0.03833 0.59571 D15 -2.53962 -0.00046 -0.04824 0.00000 -0.08711 -2.62673 D16 -3.01649 -0.00152 -0.00304 0.00000 -0.09092 -3.10741 D17 0.05266 0.00143 0.04197 0.00000 0.12279 0.17545 D18 -0.86490 -0.00120 -0.00359 0.00000 -0.08600 -0.95090 D19 2.20425 0.00175 0.04143 0.00000 0.12770 2.33196 D20 1.13874 -0.00147 -0.00465 0.00000 -0.08821 1.05053 D21 -2.07529 0.00148 0.04036 0.00000 0.12549 -1.94979 D22 3.14705 -0.00092 0.00696 0.00000 -0.00433 -3.14047 D23 -0.23257 0.01086 0.17046 0.00000 0.55704 0.32447 D24 0.05186 -0.00244 -0.02311 0.00000 -0.13569 -0.08383 D25 -3.32776 0.00934 0.14039 0.00000 0.42568 -2.90208 D26 3.14273 -0.00172 0.00408 0.00000 -0.10565 3.03708 D27 -0.13808 0.00515 0.09345 0.00000 0.33648 0.19840 D28 -0.07450 0.00138 0.05104 0.00000 0.12244 0.04795 D29 -3.35531 0.00825 0.14041 0.00000 0.56457 -2.79074 Item Value Threshold Converged? Maximum Force 0.101672 0.000450 NO RMS Force 0.014820 0.000300 NO Maximum Displacement 0.200383 0.001800 NO RMS Displacement 0.045884 0.001200 NO Predicted change in Energy=-9.865830D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.697705 0.324474 0.113505 2 1 0 -2.098018 -0.571409 0.260395 3 1 0 -3.740118 0.013820 0.096372 4 6 0 -2.426465 1.226215 1.323390 5 1 0 -1.381813 1.522446 1.353235 6 1 0 -2.600917 0.656450 2.233514 7 6 0 -2.323912 0.971845 -1.204647 8 1 0 -1.465025 1.620790 -1.156695 9 6 0 -3.262060 2.458811 1.359834 10 1 0 -3.036706 3.100090 2.198707 11 6 0 -4.254444 2.687324 0.594070 12 1 0 -4.852723 3.560200 0.761201 13 1 0 -4.701705 1.941733 -0.040089 14 6 0 -2.908166 0.726872 -2.373488 15 1 0 -2.578727 1.230841 -3.260835 16 1 0 -3.878583 0.271199 -2.463228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088029 0.000000 3 H 1.087852 1.750968 0.000000 4 C 1.533144 2.114069 2.168216 0.000000 5 H 2.168788 2.468092 3.068755 1.086251 0.000000 6 H 2.148025 2.377760 2.505619 1.087837 1.735239 7 C 1.515367 2.139862 2.148511 2.542871 2.780912 8 H 2.193934 2.685994 3.054272 2.689029 2.513234 9 C 2.535197 3.427243 2.793359 1.489577 2.100512 10 H 3.488127 4.256536 3.799956 2.156382 2.437716 11 C 2.870094 3.921843 2.767645 2.451175 3.191439 12 H 3.941261 4.990932 3.775805 3.413250 4.068190 13 H 2.579754 3.631165 2.158731 2.747319 3.624753 14 C 2.528113 3.046181 2.701998 3.761422 4.105017 15 H 3.495973 3.984752 3.755104 4.586755 4.775697 16 H 2.834936 3.361327 2.576231 4.166435 4.729151 6 7 8 9 10 6 H 0.000000 7 C 3.463691 0.000000 8 H 3.703204 1.077551 0.000000 9 C 2.109249 3.109300 3.203830 0.000000 10 H 2.482438 4.076802 3.989640 1.079690 0.000000 11 C 3.089721 3.147253 3.461723 1.274143 2.056239 12 H 3.958548 4.118134 4.349268 2.025248 2.361364 13 H 3.351795 2.819712 3.438882 2.073579 3.020963 14 C 4.617773 1.329494 2.088620 4.130684 5.153024 15 H 5.524335 2.088042 2.412425 4.829641 5.788819 16 H 4.882646 2.119417 3.058379 4.447645 5.517700 11 12 13 14 15 11 C 0.000000 12 H 1.071347 0.000000 13 H 1.076153 1.812266 0.000000 14 C 3.802925 4.651379 3.183931 0.000000 15 H 4.448557 5.174335 3.922449 1.072333 0.000000 16 H 3.914843 4.707804 3.056111 1.075825 1.801864 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 -0.391860 -0.907013 0.503870 2 1 0 -0.760414 -1.916218 0.675564 3 1 0 -0.352111 -0.410824 1.471154 4 6 0 1.017702 -1.057896 -0.079997 5 1 0 0.982498 -1.570030 -1.037296 6 1 0 1.605014 -1.695094 0.577599 7 6 0 -1.341739 -0.173047 -0.420987 8 1 0 -1.174008 -0.354022 -1.469906 9 6 0 1.737140 0.232849 -0.267688 10 1 0 2.714643 0.113807 -0.710461 11 6 0 1.341415 1.357731 0.181177 12 1 0 1.976765 2.214068 0.077246 13 1 0 0.539621 1.467427 0.890541 14 6 0 -2.372949 0.569784 -0.030651 15 1 0 -2.996946 1.055176 -0.755165 16 1 0 -2.473328 0.961258 0.966380 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9867604 2.4134635 1.9238615 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 223.1239080017 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) = -231.675915463 A.U. after 11 cycles Convg = 0.6145D-08 -V/T = 2.0010 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 -0.000193918 -0.003053204 -0.000420887 2 1 -0.000582588 -0.000631813 -0.004885339 3 1 0.003190105 -0.000707236 0.000768885 4 6 0.004170765 -0.005719105 0.003183806 5 1 0.002057398 -0.002748640 -0.002926409 6 1 0.000200677 -0.000194759 0.000440943 7 6 -0.000538029 -0.013592802 -0.011086301 8 1 0.001344556 -0.003034757 -0.002835055 9 6 0.040643408 -0.012755788 0.043300832 10 1 0.003236939 0.007781354 -0.009082872 11 6 -0.066139018 0.010556030 -0.016629404 12 1 -0.002137089 0.003992929 -0.005330838 13 1 0.010451975 0.008379056 -0.009492974 14 6 -0.006059354 0.026720679 0.014870700 15 1 0.004166603 -0.002686014 -0.002207392 16 1 0.006187570 -0.012305929 0.002332305 ------------------------------------------------------------------- Cartesian Forces: Max 0.066139018 RMS 0.014841991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.068052707 RMS 0.010232394 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 8 7 9 6 ITU= 0 -1 -1 0 1 1 0 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.76299. Iteration 1 RMS(Cart)= 0.09357410 RMS(Int)= 0.00837437 Iteration 2 RMS(Cart)= 0.00856154 RMS(Int)= 0.00061463 Iteration 3 RMS(Cart)= 0.00009275 RMS(Int)= 0.00060720 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00060720 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05608 -0.00046 -0.00271 0.00000 -0.00271 2.05337 R2 2.05574 -0.00287 -0.00815 0.00000 -0.00815 2.04759 R3 2.89722 0.00687 0.01829 0.00000 0.01829 2.91552 R4 2.86363 -0.00177 0.00675 0.00000 0.00675 2.87038 R5 2.05272 0.00115 0.00311 0.00000 0.00311 2.05583 R6 2.05571 0.00044 -0.00091 0.00000 -0.00091 2.05480 R7 2.81489 0.02275 0.05426 0.00000 0.05426 2.86915 R8 2.03628 -0.00088 -0.00485 0.00000 -0.00485 2.03143 R9 2.51238 -0.01723 -0.02819 0.00000 -0.02819 2.48419 R10 2.04032 -0.00176 -0.00674 0.00000 -0.00674 2.03358 R11 2.40778 0.06805 0.11068 0.00000 0.11068 2.51846 R12 2.02455 0.00362 0.00502 0.00000 0.00502 2.02958 R13 2.03363 -0.00456 -0.01157 0.00000 -0.01157 2.02206 R14 2.02642 0.00184 0.00328 0.00000 0.00328 2.02970 R15 2.03301 -0.00056 -0.00286 0.00000 -0.00286 2.03016 A1 1.87040 -0.00079 0.00036 0.00000 0.00040 1.87079 A2 1.85484 0.00392 0.02723 0.00000 0.02721 1.88205 A3 1.91053 -0.00422 -0.02868 0.00000 -0.02866 1.88187 A4 1.92828 -0.00118 -0.00629 0.00000 -0.00629 1.92199 A5 1.92267 0.00110 0.00199 0.00000 0.00200 1.92467 A6 1.97310 0.00108 0.00532 0.00000 0.00531 1.97841 A7 1.93074 -0.00815 -0.03476 0.00000 -0.03466 1.89608 A8 1.90055 -0.00331 -0.00424 0.00000 -0.00425 1.89629 A9 1.98970 0.01513 0.04162 0.00000 0.04160 2.03130 A10 1.84842 0.00240 0.00480 0.00000 0.00485 1.85327 A11 1.88930 -0.00185 0.01440 0.00000 0.01430 1.90360 A12 1.89966 -0.00506 -0.02432 0.00000 -0.02434 1.87532 A13 1.99894 0.00307 0.01688 0.00000 0.01703 2.01597 A14 2.18662 -0.00135 -0.01303 0.00000 -0.01288 2.17374 A15 2.09482 -0.00169 -0.00172 0.00000 -0.00157 2.09325 A16 1.97513 -0.00220 0.01837 0.00000 0.01886 1.99399 A17 2.17805 0.01407 0.04192 0.00000 0.04242 2.22048 A18 2.12116 -0.01122 -0.05354 0.00000 -0.05301 2.06815 A19 2.07980 0.00614 0.03492 0.00000 0.03695 2.11675 A20 2.15749 0.00117 -0.02562 0.00000 -0.02359 2.13390 A21 2.00900 -0.00283 0.01880 0.00000 0.02083 2.02984 A22 2.10121 0.00250 0.02572 0.00000 0.02759 2.12881 A23 2.15050 -0.00207 -0.03036 0.00000 -0.02848 2.12202 A24 1.99013 0.00342 0.03568 0.00000 0.03757 2.02770 D1 1.09948 -0.00278 -0.05278 0.00000 -0.05286 1.04662 D2 -0.92503 0.00085 -0.03733 0.00000 -0.03732 -0.96235 D3 -3.04979 -0.00046 -0.03106 0.00000 -0.03100 -3.08080 D4 3.12283 -0.00214 -0.04027 0.00000 -0.04034 3.08248 D5 1.09831 0.00150 -0.02481 0.00000 -0.02480 1.07351 D6 -1.02645 0.00019 -0.01854 0.00000 -0.01849 -1.04494 D7 -0.99664 -0.00080 -0.03858 0.00000 -0.03864 -1.03528 D8 -3.02116 0.00283 -0.02312 0.00000 -0.02310 -3.04426 D9 1.13727 0.00153 -0.01685 0.00000 -0.01679 1.12048 D10 -1.46825 -0.00189 -0.07237 0.00000 -0.07236 -1.54062 D11 1.59249 -0.00146 -0.01422 0.00000 -0.01428 1.57822 D12 2.76250 0.00096 -0.05719 0.00000 -0.05715 2.70535 D13 -0.45994 0.00138 0.00096 0.00000 0.00094 -0.45900 D14 0.59571 0.00088 -0.05436 0.00000 -0.05432 0.54139 D15 -2.62673 0.00130 0.00379 0.00000 0.00377 -2.62296 D16 -3.10741 0.00323 0.06541 0.00000 0.06524 -3.04217 D17 0.17545 -0.00085 -0.03916 0.00000 -0.03879 0.13666 D18 -0.95090 0.00174 0.06096 0.00000 0.06060 -0.89030 D19 2.33196 -0.00233 -0.04361 0.00000 -0.04342 2.28853 D20 1.05053 0.00097 0.06126 0.00000 0.06097 1.11150 D21 -1.94979 -0.00311 -0.04332 0.00000 -0.04306 -1.99285 D22 -3.14047 0.00370 0.01235 0.00000 0.01222 -3.12824 D23 0.32447 -0.01155 -0.20358 0.00000 -0.20355 0.12093 D24 -0.08383 0.00434 0.07351 0.00000 0.07348 -0.01035 D25 -2.90208 -0.01091 -0.14242 0.00000 -0.14229 -3.04437 D26 3.03708 0.00661 0.08591 0.00000 0.08623 3.12332 D27 0.19840 -0.01094 -0.13533 0.00000 -0.13487 0.06353 D28 0.04795 0.00129 -0.02712 0.00000 -0.02758 0.02036 D29 -2.79074 -0.01626 -0.24836 0.00000 -0.24869 -3.03943 Item Value Threshold Converged? Maximum Force 0.068053 0.000450 NO RMS Force 0.010232 0.000300 NO Maximum Displacement 0.392502 0.001800 NO RMS Displacement 0.096956 0.001200 NO Predicted change in Energy=-1.648612D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.673679 0.296371 0.094363 2 1 0 -2.039866 -0.580489 0.194812 3 1 0 -3.700066 -0.050532 0.078657 4 6 0 -2.435884 1.194841 1.325832 5 1 0 -1.386250 1.479729 1.350868 6 1 0 -2.612066 0.607651 2.223889 7 6 0 -2.326510 0.972808 -1.220581 8 1 0 -1.530917 1.694242 -1.174125 9 6 0 -3.291671 2.445102 1.424219 10 1 0 -3.032436 3.094875 2.241919 11 6 0 -4.320915 2.780792 0.646986 12 1 0 -4.873234 3.686727 0.813452 13 1 0 -4.688468 2.136310 -0.124058 14 6 0 -2.909363 0.712102 -2.369679 15 1 0 -2.622322 1.207676 -3.278328 16 1 0 -3.763440 0.063495 -2.432987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086597 0.000000 3 H 1.083539 1.746600 0.000000 4 C 1.542825 2.141923 2.168998 0.000000 5 H 2.153280 2.451159 3.051879 1.087897 0.000000 6 H 2.153038 2.419968 2.493786 1.087355 1.739342 7 C 1.518938 2.120904 2.149861 2.558413 2.784494 8 H 2.206584 2.703224 3.052688 2.705208 2.538215 9 C 2.601437 3.497522 2.864527 1.518290 2.137278 10 H 3.545748 4.322516 3.875438 2.192081 2.472367 11 C 3.031686 4.087279 2.953785 2.555271 3.286407 12 H 4.104832 5.159440 3.985392 3.523167 4.161576 13 H 2.737235 3.807593 2.408383 2.839485 3.675752 14 C 2.509957 3.000572 2.683500 3.756863 4.092871 15 H 3.494018 3.949619 3.743523 4.607950 4.799098 16 H 2.762120 3.207920 2.515030 4.143798 4.687676 6 7 8 9 10 6 H 0.000000 7 C 3.475523 0.000000 8 H 3.727743 1.074985 0.000000 9 C 2.116026 3.177130 3.227295 0.000000 10 H 2.522562 4.121942 3.985685 1.076123 0.000000 11 C 3.182661 3.276318 3.504443 1.332712 2.074280 12 H 4.072214 4.241280 4.369387 2.101431 2.404027 13 H 3.487277 2.852183 3.356813 2.107974 3.042883 14 C 4.604364 1.314576 2.072211 4.188449 5.192262 15 H 5.534847 2.092126 2.419831 4.908482 5.848319 16 H 4.827863 2.088431 3.037800 4.557702 5.619464 11 12 13 14 15 11 C 0.000000 12 H 1.074005 0.000000 13 H 1.070028 1.821224 0.000000 14 C 3.920742 4.778860 3.199437 0.000000 15 H 4.557191 5.287245 3.883393 1.074071 0.000000 16 H 4.144962 4.989871 3.237806 1.074312 1.823705 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 -0.469880 -0.927450 0.473908 2 1 0 -0.913110 -1.913912 0.579426 3 1 0 -0.432823 -0.485640 1.462588 4 6 0 0.958480 -1.108081 -0.080589 5 1 0 0.896402 -1.607096 -1.045292 6 1 0 1.503307 -1.782927 0.575221 7 6 0 -1.369639 -0.108313 -0.435279 8 1 0 -1.161763 -0.188831 -1.486896 9 6 0 1.789831 0.153854 -0.227492 10 1 0 2.741925 0.002666 -0.705718 11 6 0 1.480378 1.377498 0.200359 12 1 0 2.151339 2.204077 0.058708 13 1 0 0.593177 1.578200 0.763878 14 6 0 -2.364718 0.643082 -0.018945 15 1 0 -2.983208 1.196676 -0.700583 16 1 0 -2.541956 0.813245 1.026894 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7809081 2.3336319 1.8438021 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 220.1497400998 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) = -231.687339118 A.U. after 12 cycles Convg = 0.3862D-08 -V/T = 2.0021 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 -0.000495460 0.003055767 -0.001794662 2 1 -0.000038162 -0.000347491 0.001380962 3 1 -0.000405487 -0.000482444 -0.000448693 4 6 -0.002681057 0.000366834 0.000382980 5 1 -0.000856609 0.001361655 -0.000037197 6 1 0.001010179 -0.000911382 0.000188012 7 6 0.000376128 -0.001268951 0.003986534 8 1 0.002408958 -0.001189032 -0.000610095 9 6 -0.014817711 0.004411571 -0.012698752 10 1 0.002341401 0.001738351 -0.001445331 11 6 0.012151123 -0.009865267 0.016766994 12 1 0.000996246 -0.000215907 0.000453461 13 1 0.003110019 0.001869428 -0.004653391 14 6 -0.006462253 0.006876640 -0.000500817 15 1 0.001145541 -0.001403762 0.000332015 16 1 0.002217143 -0.003996007 -0.001302020 ------------------------------------------------------------------- Cartesian Forces: Max 0.016766994 RMS 0.004875386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.021952940 RMS 0.003058649 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 8 9 6 10 ITU= 0 0 -1 -1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00203 0.00237 0.00237 0.00240 0.00244 Eigenvalues --- 0.00332 0.00521 0.02982 0.03528 0.03873 Eigenvalues --- 0.04670 0.05176 0.05289 0.09358 0.09871 Eigenvalues --- 0.12647 0.12883 0.13545 0.15579 0.15964 Eigenvalues --- 0.16000 0.16110 0.16618 0.18779 0.21370 Eigenvalues --- 0.21943 0.22072 0.26430 0.27836 0.28529 Eigenvalues --- 0.35629 0.36815 0.36928 0.37134 0.37221 Eigenvalues --- 0.37229 0.37230 0.37230 0.37233 0.37241 Eigenvalues --- 0.38563 0.62013 RFO step: Lambda=-3.24783419D-03 EMin= 2.03253819D-03 Quartic linear search produced a step of -0.00276. Iteration 1 RMS(Cart)= 0.06250873 RMS(Int)= 0.00383385 Iteration 2 RMS(Cart)= 0.00408481 RMS(Int)= 0.00087549 Iteration 3 RMS(Cart)= 0.00002320 RMS(Int)= 0.00087530 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00087530 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05337 0.00039 0.00000 0.00256 0.00256 2.05593 R2 2.04759 0.00055 -0.00001 0.00338 0.00337 2.05096 R3 2.91552 -0.00136 0.00002 -0.00174 -0.00173 2.91379 R4 2.87038 -0.00216 0.00001 -0.01469 -0.01469 2.85569 R5 2.05583 -0.00047 0.00000 -0.00122 -0.00121 2.05462 R6 2.05480 0.00048 0.00000 0.00199 0.00199 2.05679 R7 2.86915 -0.00393 0.00005 -0.01463 -0.01458 2.85457 R8 2.03143 0.00096 0.00000 0.00499 0.00499 2.03642 R9 2.48419 0.00237 -0.00002 0.01021 0.01019 2.49438 R10 2.03358 0.00052 -0.00001 0.00443 0.00443 2.03800 R11 2.51846 -0.02195 0.00009 -0.03318 -0.03309 2.48537 R12 2.02958 -0.00062 0.00000 -0.00301 -0.00300 2.02657 R13 2.02206 0.00116 -0.00001 0.00529 0.00528 2.02734 R14 2.02970 -0.00062 0.00000 -0.00445 -0.00444 2.02526 R15 2.03016 0.00073 0.00000 0.00476 0.00476 2.03492 A1 1.87079 -0.00022 0.00000 -0.00550 -0.00551 1.86528 A2 1.88205 -0.00058 0.00002 -0.01219 -0.01216 1.86989 A3 1.88187 0.00112 -0.00002 0.00506 0.00504 1.88691 A4 1.92199 0.00056 -0.00001 0.00465 0.00462 1.92660 A5 1.92467 -0.00002 0.00000 0.00389 0.00386 1.92853 A6 1.97841 -0.00084 0.00000 0.00315 0.00314 1.98156 A7 1.89608 0.00180 -0.00003 0.00877 0.00875 1.90483 A8 1.89629 -0.00005 0.00000 -0.00616 -0.00617 1.89012 A9 2.03130 -0.00253 0.00004 0.00349 0.00352 2.03482 A10 1.85327 -0.00037 0.00000 -0.00295 -0.00292 1.85035 A11 1.90360 -0.00051 0.00001 -0.01082 -0.01081 1.89279 A12 1.87532 0.00182 -0.00002 0.00701 0.00700 1.88232 A13 2.01597 -0.00003 0.00001 0.00040 0.00001 2.01598 A14 2.17374 0.00044 -0.00001 0.01528 0.01487 2.18861 A15 2.09325 -0.00041 0.00000 -0.01672 -0.01710 2.07615 A16 1.99399 0.00094 0.00001 -0.00748 -0.00755 1.98644 A17 2.22048 -0.00251 0.00003 0.00081 0.00076 2.22124 A18 2.06815 0.00159 -0.00005 0.00589 0.00576 2.07391 A19 2.11675 -0.00123 0.00002 -0.00494 -0.00895 2.10781 A20 2.13390 0.00098 -0.00003 0.01274 0.00868 2.14258 A21 2.02984 0.00059 0.00001 0.00364 -0.00040 2.02944 A22 2.12881 -0.00059 0.00002 0.00192 0.00103 2.12984 A23 2.12202 0.00121 -0.00003 0.00026 -0.00068 2.12134 A24 2.02770 -0.00014 0.00003 0.00493 0.00405 2.03175 D1 1.04662 0.00094 -0.00004 0.07035 0.07029 1.11691 D2 -0.96235 0.00046 -0.00003 0.07245 0.07241 -0.88994 D3 -3.08080 -0.00012 -0.00003 0.06563 0.06561 -3.01519 D4 3.08248 0.00065 -0.00003 0.05933 0.05929 -3.14142 D5 1.07351 0.00016 -0.00002 0.06143 0.06141 1.13491 D6 -1.04494 -0.00042 -0.00002 0.05462 0.05460 -0.99033 D7 -1.03528 0.00044 -0.00003 0.07034 0.07031 -0.96498 D8 -3.04426 -0.00004 -0.00002 0.07244 0.07243 -2.97183 D9 1.12048 -0.00062 -0.00001 0.06562 0.06562 1.18611 D10 -1.54062 0.00083 -0.00006 0.10071 0.10075 -1.43986 D11 1.57822 0.00042 -0.00001 0.04732 0.04721 1.62542 D12 2.70535 0.00046 -0.00005 0.10227 0.10233 2.80768 D13 -0.45900 0.00005 0.00000 0.04887 0.04878 -0.41022 D14 0.54139 0.00035 -0.00005 0.09083 0.09088 0.63227 D15 -2.62296 -0.00006 0.00000 0.03744 0.03733 -2.58562 D16 -3.04217 -0.00010 0.00006 -0.04601 -0.04591 -3.08808 D17 0.13666 -0.00083 -0.00003 -0.02100 -0.02106 0.11560 D18 -0.89030 0.00002 0.00005 -0.04057 -0.04049 -0.93079 D19 2.28853 -0.00072 -0.00004 -0.01556 -0.01564 2.27290 D20 1.11150 0.00028 0.00005 -0.04581 -0.04573 1.06577 D21 -1.99285 -0.00046 -0.00004 -0.02080 -0.02088 -2.01373 D22 -3.12824 0.00170 0.00001 0.08536 0.08522 -3.04302 D23 0.12093 -0.00382 -0.00017 0.00318 0.00284 0.12377 D24 -0.01035 0.00128 0.00006 0.02998 0.03021 0.01986 D25 -3.04437 -0.00424 -0.00012 -0.05220 -0.05217 -3.09654 D26 3.12332 0.00056 0.00007 -0.00365 -0.00377 3.11954 D27 0.06353 -0.00455 -0.00012 -0.17689 -0.17691 -0.11338 D28 0.02036 -0.00019 -0.00002 0.02255 0.02243 0.04279 D29 -3.03943 -0.00530 -0.00021 -0.15069 -0.15071 3.09305 Item Value Threshold Converged? Maximum Force 0.021953 0.000450 NO RMS Force 0.003059 0.000300 NO Maximum Displacement 0.194478 0.001800 NO RMS Displacement 0.062667 0.001200 NO Predicted change in Energy=-1.871639D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.684032 0.310480 0.093442 2 1 0 -2.064373 -0.574503 0.221766 3 1 0 -3.715602 -0.026564 0.079590 4 6 0 -2.432943 1.221493 1.311841 5 1 0 -1.395580 1.547018 1.305778 6 1 0 -2.555608 0.626129 2.214685 7 6 0 -2.319290 0.952203 -1.225186 8 1 0 -1.451863 1.591329 -1.206019 9 6 0 -3.315825 2.440718 1.437714 10 1 0 -3.068014 3.073209 2.275349 11 6 0 -4.354189 2.752392 0.693121 12 1 0 -4.922653 3.640493 0.888572 13 1 0 -4.631554 2.193356 -0.179518 14 6 0 -2.920306 0.725039 -2.378220 15 1 0 -2.561689 1.142105 -3.298020 16 1 0 -3.813564 0.126805 -2.439655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087952 0.000000 3 H 1.085323 1.745568 0.000000 4 C 1.541910 2.133005 2.172857 0.000000 5 H 2.158447 2.474513 3.059771 1.087256 0.000000 6 H 2.148441 2.377931 2.515994 1.088409 1.737762 7 C 1.511167 2.118840 2.147118 2.553809 2.759134 8 H 2.201684 2.665439 3.065107 2.727438 2.512818 9 C 2.596948 3.483708 2.844610 1.510574 2.122134 10 H 3.541303 4.304683 3.853482 2.181860 2.462999 11 C 3.018604 4.066161 2.916644 2.533309 3.252944 12 H 4.090554 5.136203 3.944456 3.497052 4.122735 13 H 2.722603 3.796378 2.415399 2.828879 3.618754 14 C 2.517300 3.030076 2.690396 3.755069 4.070907 15 H 3.494078 3.947526 3.755736 4.612342 4.766416 16 H 2.779598 3.261084 2.525810 4.144657 4.678881 6 7 8 9 10 6 H 0.000000 7 C 3.463363 0.000000 8 H 3.721705 1.077626 0.000000 9 C 2.115265 3.209330 3.344420 0.000000 10 H 2.500888 4.160889 4.114345 1.078465 0.000000 11 C 3.173491 3.325868 3.657636 1.315203 2.064126 12 H 4.055597 4.297950 4.542331 2.079161 2.384250 13 H 3.535245 2.824968 3.395081 2.099469 3.040587 14 C 4.608424 1.319967 2.069019 4.202540 5.214540 15 H 5.536803 2.095582 2.410391 4.968128 5.920133 16 H 4.847130 2.095012 3.040447 4.542679 5.609671 11 12 13 14 15 11 C 0.000000 12 H 1.072416 0.000000 13 H 1.072823 1.822020 0.000000 14 C 3.949597 4.814685 3.149383 0.000000 15 H 4.662112 5.416977 3.887740 1.071719 0.000000 16 H 4.123138 4.965196 3.169852 1.076832 1.826147 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 -0.464762 -0.898933 0.498161 2 1 0 -0.886189 -1.889117 0.658082 3 1 0 -0.410229 -0.419049 1.470099 4 6 0 0.949475 -1.095644 -0.083840 5 1 0 0.871249 -1.576773 -1.055705 6 1 0 1.487577 -1.793916 0.554514 7 6 0 -1.393305 -0.135460 -0.417559 8 1 0 -1.271526 -0.331398 -1.470201 9 6 0 1.798326 0.145101 -0.231613 10 1 0 2.757419 -0.035552 -0.690515 11 6 0 1.515445 1.358424 0.189795 12 1 0 2.207742 2.164634 0.045479 13 1 0 0.565596 1.618445 0.615385 14 6 0 -2.366833 0.664803 -0.024959 15 1 0 -3.050516 1.111201 -0.719141 16 1 0 -2.501198 0.921771 1.012095 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8788372 2.3038663 1.8337847 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 220.3051583954 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) = -231.688395941 A.U. after 11 cycles Convg = 0.6628D-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 -0.002476011 0.001404381 0.000961329 2 1 0.000054434 0.000268880 -0.000680656 3 1 0.000487588 0.000500915 0.000147307 4 6 0.000758539 -0.000498773 0.000050637 5 1 0.000631022 -0.000584613 -0.000742590 6 1 0.000141235 0.000621520 -0.000022919 7 6 0.003041086 -0.001660746 -0.006412411 8 1 0.000376351 -0.001239605 0.000639345 9 6 -0.002817665 -0.002028622 0.004470741 10 1 -0.000120594 -0.000087034 -0.001031014 11 6 0.003854541 0.003103840 -0.005770504 12 1 -0.001677370 -0.000034642 0.000601648 13 1 -0.001066457 -0.001212963 0.002217473 14 6 -0.003285821 0.001179228 0.006770689 15 1 -0.000389510 0.001892848 -0.000303440 16 1 0.002488632 -0.001624613 -0.000895635 ------------------------------------------------------------------- Cartesian Forces: Max 0.006770689 RMS 0.002240368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004575757 RMS 0.001225317 Search for a local minimum. Step number 11 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 7 6 10 11 DE= -1.06D-03 DEPred=-1.87D-03 R= 5.65D-01 SS= 1.41D+00 RLast= 3.87D-01 DXNew= 6.0000D-01 1.1605D+00 Trust test= 5.65D-01 RLast= 3.87D-01 DXMaxT set to 6.00D-01 ITU= 1 0 0 -1 -1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00192 0.00237 0.00238 0.00250 0.00272 Eigenvalues --- 0.00295 0.02187 0.03344 0.03601 0.03831 Eigenvalues --- 0.04231 0.05195 0.05303 0.09293 0.09910 Eigenvalues --- 0.12362 0.12944 0.13732 0.15585 0.15710 Eigenvalues --- 0.16005 0.16102 0.16467 0.19445 0.21529 Eigenvalues --- 0.22073 0.22555 0.26402 0.27713 0.28511 Eigenvalues --- 0.35008 0.36573 0.37007 0.37134 0.37187 Eigenvalues --- 0.37227 0.37230 0.37233 0.37237 0.37254 Eigenvalues --- 0.38444 0.48043 RFO step: Lambda=-1.28575865D-03 EMin= 1.91986365D-03 Quartic linear search produced a step of -0.25994. Iteration 1 RMS(Cart)= 0.05884504 RMS(Int)= 0.00181658 Iteration 2 RMS(Cart)= 0.00268865 RMS(Int)= 0.00048003 Iteration 3 RMS(Cart)= 0.00000528 RMS(Int)= 0.00048001 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00048001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05593 -0.00027 -0.00067 0.00194 0.00127 2.05720 R2 2.05096 -0.00062 -0.00088 -0.00099 -0.00187 2.04910 R3 2.91379 -0.00065 0.00045 -0.00200 -0.00155 2.91224 R4 2.85569 0.00010 0.00382 -0.00352 0.00030 2.85599 R5 2.05462 0.00043 0.00032 0.00046 0.00078 2.05539 R6 2.05679 -0.00037 -0.00052 0.00058 0.00006 2.05686 R7 2.85457 0.00090 0.00379 0.00057 0.00436 2.85893 R8 2.03642 -0.00042 -0.00130 0.00202 0.00072 2.03714 R9 2.49438 -0.00458 -0.00265 -0.01564 -0.01829 2.47609 R10 2.03800 -0.00088 -0.00115 0.00082 -0.00033 2.03767 R11 2.48537 0.00123 0.00860 -0.02327 -0.01467 2.47070 R12 2.02657 0.00097 0.00078 0.00186 0.00264 2.02921 R13 2.02734 -0.00090 -0.00137 -0.00022 -0.00159 2.02575 R14 2.02526 0.00087 0.00116 0.00163 0.00278 2.02804 R15 2.03492 -0.00111 -0.00124 0.00021 -0.00103 2.03389 A1 1.86528 0.00004 0.00143 0.00009 0.00153 1.86681 A2 1.86989 0.00108 0.00316 0.00093 0.00410 1.87399 A3 1.88691 -0.00021 -0.00131 0.00879 0.00749 1.89440 A4 1.92660 -0.00045 -0.00120 -0.00209 -0.00331 1.92329 A5 1.92853 0.00031 -0.00100 -0.00228 -0.00331 1.92521 A6 1.98156 -0.00069 -0.00082 -0.00475 -0.00559 1.97597 A7 1.90483 0.00009 -0.00227 -0.00175 -0.00404 1.90080 A8 1.89012 0.00134 0.00160 0.00072 0.00233 1.89245 A9 2.03482 -0.00327 -0.00091 -0.00278 -0.00371 2.03111 A10 1.85035 -0.00036 0.00076 0.00030 0.00106 1.85141 A11 1.89279 0.00169 0.00281 -0.00316 -0.00038 1.89241 A12 1.88232 0.00073 -0.00182 0.00706 0.00524 1.88756 A13 2.01598 0.00022 0.00000 0.00011 0.00007 2.01605 A14 2.18861 -0.00198 -0.00387 -0.00451 -0.00841 2.18019 A15 2.07615 0.00183 0.00445 0.00554 0.00995 2.08610 A16 1.98644 0.00123 0.00196 -0.00073 0.00089 1.98733 A17 2.22124 -0.00182 -0.00020 -0.00194 -0.00248 2.21875 A18 2.07391 0.00064 -0.00150 0.00499 0.00315 2.07706 A19 2.10781 0.00101 0.00233 -0.00160 -0.00152 2.10628 A20 2.14258 -0.00064 -0.00226 0.01285 0.00834 2.15092 A21 2.02944 -0.00012 0.00010 -0.00300 -0.00515 2.02428 A22 2.12984 -0.00095 -0.00027 -0.01149 -0.01161 2.11822 A23 2.12134 0.00109 0.00018 0.01702 0.01734 2.13868 A24 2.03175 -0.00013 -0.00105 -0.00565 -0.00656 2.02519 D1 1.11691 -0.00007 -0.01827 0.04756 0.02928 1.14620 D2 -0.88994 -0.00041 -0.01882 0.04773 0.02891 -0.86103 D3 -3.01519 -0.00016 -0.01705 0.03980 0.02275 -2.99244 D4 -3.14142 0.00035 -0.01541 0.04709 0.03167 -3.10975 D5 1.13491 0.00000 -0.01596 0.04727 0.03130 1.16621 D6 -0.99033 0.00026 -0.01419 0.03933 0.02513 -0.96520 D7 -0.96498 -0.00012 -0.01827 0.03884 0.02057 -0.94441 D8 -2.97183 -0.00046 -0.01883 0.03902 0.02020 -2.95164 D9 1.18611 -0.00020 -0.01706 0.03108 0.01403 1.20014 D10 -1.43986 -0.00049 -0.02619 0.09229 0.06611 -1.37375 D11 1.62542 0.00073 -0.01227 0.11019 0.09792 1.72334 D12 2.80768 -0.00058 -0.02660 0.08833 0.06175 2.86943 D13 -0.41022 0.00063 -0.01268 0.10623 0.09355 -0.31667 D14 0.63227 0.00029 -0.02362 0.09649 0.07286 0.70514 D15 -2.58562 0.00151 -0.00970 0.11439 0.10467 -2.48096 D16 -3.08808 0.00059 0.01193 -0.03154 -0.01963 -3.10771 D17 0.11560 -0.00041 0.00547 -0.07661 -0.07112 0.04448 D18 -0.93079 -0.00030 0.01052 -0.03851 -0.02801 -0.95880 D19 2.27290 -0.00129 0.00406 -0.08359 -0.07950 2.19340 D20 1.06577 0.00050 0.01189 -0.03614 -0.02427 1.04150 D21 -2.01373 -0.00049 0.00543 -0.08121 -0.07576 -2.08949 D22 -3.04302 -0.00205 -0.02215 -0.07251 -0.09468 -3.13770 D23 0.12377 -0.00305 -0.00074 -0.06701 -0.06776 0.05601 D24 0.01986 -0.00087 -0.00785 -0.05428 -0.06212 -0.04227 D25 -3.09654 -0.00187 0.01356 -0.04878 -0.03520 -3.13174 D26 3.11954 -0.00069 0.00098 -0.08358 -0.08251 3.03703 D27 -0.11338 0.00273 0.04599 0.02804 0.07400 -0.03938 D28 0.04279 -0.00174 -0.00583 -0.13046 -0.13627 -0.09347 D29 3.09305 0.00168 0.03917 -0.01884 0.02024 3.11329 Item Value Threshold Converged? Maximum Force 0.004576 0.000450 NO RMS Force 0.001225 0.000300 NO Maximum Displacement 0.179808 0.001800 NO RMS Displacement 0.059286 0.001200 NO Predicted change in Energy=-8.784404D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.668463 0.293406 0.106636 2 1 0 -2.056688 -0.595006 0.253465 3 1 0 -3.702012 -0.033966 0.086956 4 6 0 -2.427499 1.222429 1.312376 5 1 0 -1.394899 1.563609 1.293613 6 1 0 -2.535289 0.637828 2.224150 7 6 0 -2.292403 0.922841 -1.214915 8 1 0 -1.386494 1.507139 -1.209789 9 6 0 -3.329132 2.432581 1.419128 10 1 0 -3.104156 3.071600 2.258027 11 6 0 -4.319102 2.751407 0.626848 12 1 0 -4.954735 3.586792 0.853065 13 1 0 -4.585636 2.179623 -0.239852 14 6 0 -2.952574 0.764906 -2.335667 15 1 0 -2.631659 1.237255 -3.244316 16 1 0 -3.866344 0.199257 -2.394486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088625 0.000000 3 H 1.084335 1.746305 0.000000 4 C 1.541089 2.135852 2.169000 0.000000 5 H 2.155063 2.485858 3.054674 1.087666 0.000000 6 H 2.149471 2.373297 2.525895 1.088443 1.738810 7 C 1.511326 2.124985 2.144142 2.548569 2.740220 8 H 2.202174 2.647506 3.068904 2.743368 2.504053 9 C 2.595224 3.484848 2.827998 1.512880 2.124176 10 H 3.540716 4.308069 3.836081 2.184389 2.475013 11 C 3.006160 4.056651 2.903547 2.527031 3.225895 12 H 4.078062 5.123049 3.907189 3.491147 4.118226 13 H 2.711719 3.786490 2.405737 2.825454 3.593298 14 C 2.503572 3.058689 2.658750 3.713926 4.029385 15 H 3.481535 3.990269 3.722772 4.561287 4.714751 16 H 2.774778 3.304142 2.497790 4.105847 4.644520 6 7 8 9 10 6 H 0.000000 7 C 3.459392 0.000000 8 H 3.723892 1.078008 0.000000 9 C 2.121175 3.208162 3.397277 0.000000 10 H 2.499600 4.163824 4.174165 1.078291 0.000000 11 C 3.193834 3.292910 3.677177 1.307439 2.058971 12 H 4.053391 4.296649 4.616565 2.072491 2.379913 13 H 3.557015 2.790908 3.409915 2.096427 3.038060 14 C 4.580633 1.310288 2.066668 4.125702 5.142552 15 H 5.502065 2.081447 2.400536 4.864461 5.819266 16 H 4.826577 2.095770 3.043635 4.451964 5.520612 11 12 13 14 15 11 C 0.000000 12 H 1.073812 0.000000 13 H 1.071983 1.819567 0.000000 14 C 3.819696 4.705284 3.010109 0.000000 15 H 4.486204 5.263604 3.705791 1.073193 0.000000 16 H 3.980819 4.817320 3.013582 1.076287 1.823210 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 -0.458959 -0.925850 0.498916 2 1 0 -0.861473 -1.923420 0.666071 3 1 0 -0.407422 -0.439311 1.466596 4 6 0 0.955921 -1.093063 -0.088546 5 1 0 0.877495 -1.552722 -1.071186 6 1 0 1.504763 -1.799321 0.531681 7 6 0 -1.399037 -0.175399 -0.416060 8 1 0 -1.320298 -0.418606 -1.463319 9 6 0 1.784485 0.166468 -0.214519 10 1 0 2.753557 0.008422 -0.660200 11 6 0 1.449148 1.372618 0.162508 12 1 0 2.156130 2.179212 0.110992 13 1 0 0.495075 1.610895 0.589257 14 6 0 -2.303803 0.685320 -0.019303 15 1 0 -2.945343 1.184346 -0.720119 16 1 0 -2.419018 0.969946 1.012252 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7632869 2.3877919 1.8706139 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 221.2032023106 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) = -231.688496696 A.U. after 11 cycles Convg = 0.3640D-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 -0.000097566 -0.000766907 0.000578369 2 1 -0.000022340 0.000705023 -0.000477551 3 1 0.000037725 0.000103293 -0.000037325 4 6 0.002067771 0.000997713 -0.000156100 5 1 0.000623671 -0.000651706 -0.000061520 6 1 -0.000423633 0.001149179 -0.000185314 7 6 0.005323549 -0.001411705 0.006155056 8 1 -0.001022014 -0.000115429 0.000502339 9 6 0.009894640 -0.002666546 0.006284069 10 1 -0.001585889 -0.001494052 0.000570052 11 6 -0.013936098 -0.000163940 -0.003134986 12 1 0.002392460 0.002964636 -0.002966164 13 1 0.001074086 0.000097819 0.000590439 14 6 -0.006498526 0.003445754 -0.007297534 15 1 0.000697743 -0.001638825 -0.001029416 16 1 0.001474421 -0.000554308 0.000665586 ------------------------------------------------------------------- Cartesian Forces: Max 0.013936098 RMS 0.003451539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.011973548 RMS 0.002032347 Search for a local minimum. Step number 12 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 7 6 10 11 12 DE= -1.01D-04 DEPred=-8.78D-04 R= 1.15D-01 Trust test= 1.15D-01 RLast= 3.45D-01 DXMaxT set to 6.00D-01 ITU= 0 1 0 0 -1 -1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00093 0.00237 0.00241 0.00251 0.00292 Eigenvalues --- 0.01208 0.02133 0.03569 0.03849 0.03924 Eigenvalues --- 0.04665 0.05208 0.05304 0.09266 0.09854 Eigenvalues --- 0.12664 0.12892 0.13675 0.15690 0.15906 Eigenvalues --- 0.16009 0.16112 0.16889 0.19490 0.21606 Eigenvalues --- 0.22079 0.22587 0.26648 0.27536 0.28521 Eigenvalues --- 0.35732 0.36896 0.37066 0.37170 0.37204 Eigenvalues --- 0.37227 0.37230 0.37235 0.37245 0.37361 Eigenvalues --- 0.38371 0.49964 RFO step: Lambda=-8.71002956D-04 EMin= 9.31392756D-04 Quartic linear search produced a step of -0.46504. Iteration 1 RMS(Cart)= 0.06517917 RMS(Int)= 0.00253573 Iteration 2 RMS(Cart)= 0.00274496 RMS(Int)= 0.00016597 Iteration 3 RMS(Cart)= 0.00000372 RMS(Int)= 0.00016594 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016594 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05720 -0.00065 -0.00059 0.00047 -0.00012 2.05708 R2 2.04910 -0.00007 0.00087 -0.00123 -0.00036 2.04874 R3 2.91224 0.00089 0.00072 -0.00362 -0.00290 2.90934 R4 2.85599 0.00076 -0.00014 -0.00245 -0.00259 2.85340 R5 2.05539 0.00039 -0.00036 0.00015 -0.00021 2.05518 R6 2.05686 -0.00073 -0.00003 -0.00088 -0.00091 2.05595 R7 2.85893 0.00037 -0.00203 -0.00083 -0.00285 2.85608 R8 2.03714 -0.00092 -0.00034 -0.00008 -0.00042 2.03672 R9 2.47609 0.00858 0.00851 -0.00961 -0.00111 2.47498 R10 2.03767 -0.00077 0.00015 -0.00137 -0.00121 2.03646 R11 2.47070 0.01197 0.00682 -0.01448 -0.00766 2.46304 R12 2.02921 0.00027 -0.00123 0.00183 0.00061 2.02982 R13 2.02575 -0.00080 0.00074 -0.00188 -0.00114 2.02461 R14 2.02804 0.00036 -0.00130 0.00151 0.00022 2.02826 R15 2.03389 -0.00100 0.00048 -0.00195 -0.00148 2.03241 A1 1.86681 0.00019 -0.00071 0.00144 0.00073 1.86754 A2 1.87399 0.00017 -0.00191 0.00371 0.00180 1.87579 A3 1.89440 -0.00057 -0.00348 0.00981 0.00633 1.90073 A4 1.92329 -0.00027 0.00154 -0.00502 -0.00348 1.91981 A5 1.92521 -0.00006 0.00154 -0.00211 -0.00058 1.92464 A6 1.97597 0.00052 0.00260 -0.00690 -0.00430 1.97167 A7 1.90080 -0.00038 0.00188 0.00029 0.00217 1.90297 A8 1.89245 0.00092 -0.00108 0.00152 0.00044 1.89289 A9 2.03111 -0.00063 0.00172 -0.01131 -0.00958 2.02153 A10 1.85141 -0.00012 -0.00049 0.00038 -0.00013 1.85128 A11 1.89241 0.00105 0.00018 0.00211 0.00229 1.89471 A12 1.88756 -0.00081 -0.00244 0.00799 0.00554 1.89310 A13 2.01605 -0.00076 -0.00003 -0.00133 -0.00135 2.01470 A14 2.18019 0.00070 0.00391 -0.00549 -0.00156 2.17863 A15 2.08610 0.00007 -0.00463 0.00809 0.00347 2.08957 A16 1.98733 0.00004 -0.00041 0.00117 0.00091 1.98824 A17 2.21875 0.00018 0.00115 -0.01042 -0.00911 2.20964 A18 2.07706 -0.00023 -0.00147 0.00956 0.00825 2.08531 A19 2.10628 0.00155 0.00071 0.00059 0.00069 2.10697 A20 2.15092 -0.00152 -0.00388 0.00420 -0.00029 2.15063 A21 2.02428 0.00020 0.00240 -0.00199 -0.00020 2.02409 A22 2.11822 0.00146 0.00540 -0.00822 -0.00330 2.11492 A23 2.13868 -0.00153 -0.00806 0.01475 0.00620 2.14488 A24 2.02519 0.00018 0.00305 -0.00443 -0.00186 2.02334 D1 1.14620 -0.00029 -0.01362 0.05060 0.03698 1.18318 D2 -0.86103 -0.00043 -0.01345 0.04920 0.03575 -0.82528 D3 -2.99244 0.00035 -0.01058 0.04542 0.03483 -2.95761 D4 -3.10975 -0.00011 -0.01473 0.05175 0.03702 -3.07273 D5 1.16621 -0.00025 -0.01455 0.05034 0.03579 1.20200 D6 -0.96520 0.00053 -0.01169 0.04657 0.03487 -0.93033 D7 -0.94441 -0.00001 -0.00956 0.04006 0.03050 -0.91391 D8 -2.95164 -0.00015 -0.00939 0.03866 0.02927 -2.92237 D9 1.20014 0.00062 -0.00653 0.03488 0.02835 1.22849 D10 -1.37375 -0.00010 -0.03075 0.10758 0.07684 -1.29691 D11 1.72334 0.00017 -0.04553 0.14130 0.09578 1.81912 D12 2.86943 0.00003 -0.02872 0.10129 0.07256 2.94199 D13 -0.31667 0.00030 -0.04351 0.13501 0.09150 -0.22517 D14 0.70514 0.00005 -0.03388 0.11459 0.08070 0.78584 D15 -2.48096 0.00032 -0.04867 0.14830 0.09964 -2.38132 D16 -3.10771 0.00009 0.00913 -0.04894 -0.03982 3.13565 D17 0.04448 0.00007 0.03307 -0.08388 -0.05080 -0.00632 D18 -0.95880 -0.00002 0.01303 -0.05501 -0.04199 -1.00079 D19 2.19340 -0.00004 0.03697 -0.08994 -0.05297 2.14043 D20 1.04150 -0.00004 0.01129 -0.04936 -0.03806 1.00343 D21 -2.08949 -0.00006 0.03523 -0.08429 -0.04904 -2.13854 D22 -3.13770 0.00153 0.04403 -0.00078 0.04325 -3.09444 D23 0.05601 -0.00108 0.03151 -0.05079 -0.01927 0.03674 D24 -0.04227 0.00179 0.02889 0.03395 0.06283 0.02056 D25 -3.13174 -0.00081 0.01637 -0.01606 0.00030 -3.13144 D26 3.03703 0.00418 0.03837 0.13852 0.17688 -3.06927 D27 -0.03938 -0.00031 -0.03441 0.08495 0.05056 0.01117 D28 -0.09347 0.00415 0.06337 0.10205 0.16540 0.07193 D29 3.11329 -0.00034 -0.00941 0.04848 0.03907 -3.13082 Item Value Threshold Converged? Maximum Force 0.011974 0.000450 NO RMS Force 0.002032 0.000300 NO Maximum Displacement 0.241171 0.001800 NO RMS Displacement 0.065424 0.001200 NO Predicted change in Energy=-8.408531D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.651815 0.286629 0.118086 2 1 0 -2.040319 -0.600278 0.274399 3 1 0 -3.685450 -0.039976 0.100850 4 6 0 -2.416682 1.226985 1.314194 5 1 0 -1.395790 1.600017 1.276716 6 1 0 -2.491051 0.644473 2.230057 7 6 0 -2.278386 0.911360 -1.204874 8 1 0 -1.337093 1.436117 -1.219675 9 6 0 -3.356159 2.406217 1.419236 10 1 0 -3.167912 3.040369 2.269965 11 6 0 -4.327411 2.701322 0.601681 12 1 0 -4.897703 3.602513 0.729680 13 1 0 -4.573214 2.108390 -0.256146 14 6 0 -2.993584 0.829663 -2.299010 15 1 0 -2.651056 1.261019 -3.220205 16 1 0 -3.943460 0.326880 -2.339715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088562 0.000000 3 H 1.084144 1.746572 0.000000 4 C 1.539556 2.135817 2.164986 0.000000 5 H 2.155229 2.502271 3.052013 1.087557 0.000000 6 H 2.148097 2.361602 2.535465 1.087959 1.738253 7 C 1.509953 2.128373 2.142378 2.542528 2.722409 8 H 2.199868 2.621772 3.072038 2.762199 2.502454 9 C 2.584907 3.475788 2.798291 1.511370 2.124457 10 H 3.532708 4.302100 3.802818 2.183164 2.490296 11 C 2.978629 4.029699 2.859661 2.516392 3.203584 12 H 4.051314 5.102488 3.890078 3.484287 4.070950 13 H 2.674068 3.746188 2.351818 2.809532 3.564286 14 C 2.500809 3.094492 2.644670 3.680479 3.991518 15 H 3.477588 4.006205 3.713753 4.540579 4.681123 16 H 2.776824 3.363802 2.481433 4.061070 4.603268 6 7 8 9 10 6 H 0.000000 7 C 3.451841 0.000000 8 H 3.722764 1.077786 0.000000 9 C 2.123578 3.206578 3.461441 0.000000 10 H 2.489990 4.171144 4.254775 1.077649 0.000000 11 C 3.202258 3.265901 3.722913 1.303385 2.059749 12 H 4.097939 4.224409 4.601217 2.069533 2.383414 13 H 3.558042 2.756666 3.442793 2.092087 3.037218 14 C 4.560624 1.309702 2.068022 4.054915 5.078696 15 H 5.487357 2.079111 2.399850 4.830430 5.794411 16 H 4.805536 2.098084 3.045989 4.335698 5.404966 11 12 13 14 15 11 C 0.000000 12 H 1.074133 0.000000 13 H 1.071379 1.819216 0.000000 14 C 3.700839 4.526294 2.881609 0.000000 15 H 4.414912 5.111908 3.632957 1.073309 0.000000 16 H 3.799632 4.589285 2.812762 1.075506 1.821589 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 -0.441162 -0.945239 0.503433 2 1 0 -0.819450 -1.949311 0.687020 3 1 0 -0.385519 -0.446775 1.464582 4 6 0 0.968529 -1.085345 -0.099371 5 1 0 0.887996 -1.522860 -1.091779 6 1 0 1.529925 -1.799126 0.499800 7 6 0 -1.402054 -0.219416 -0.407515 8 1 0 -1.379814 -0.524206 -1.441068 9 6 0 1.771358 0.191193 -0.200144 10 1 0 2.754461 0.056987 -0.620647 11 6 0 1.386336 1.382171 0.163371 12 1 0 2.011076 2.238163 -0.011950 13 1 0 0.426987 1.582274 0.596341 14 6 0 -2.247069 0.703415 -0.020670 15 1 0 -2.934817 1.151967 -0.711899 16 1 0 -2.306464 1.052208 0.994972 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6768744 2.4681386 1.9069534 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 222.0667719597 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) = -231.688344181 A.U. after 11 cycles Convg = 0.4450D-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 -0.000310585 -0.000546124 0.000756683 2 1 0.000189031 0.000826920 -0.001320715 3 1 0.000077267 -0.000369495 -0.000090619 4 6 -0.000888259 -0.002342823 0.003538921 5 1 0.000195157 0.000271335 -0.000065794 6 1 -0.000022706 0.000601718 0.000144209 7 6 0.003795818 -0.001327434 0.006933208 8 1 -0.000358792 -0.000976765 -0.000072465 9 6 0.013244078 -0.004738079 0.010386261 10 1 0.000667947 0.001298356 -0.001632213 11 6 -0.012194790 0.008031824 -0.011364011 12 1 -0.003057682 -0.002045398 0.001740146 13 1 0.001249910 0.001002250 0.000409873 14 6 -0.002398526 -0.000021087 -0.010161307 15 1 -0.001025565 0.000825958 -0.000517152 16 1 0.000837697 -0.000491156 0.001314976 ------------------------------------------------------------------- Cartesian Forces: Max 0.013244078 RMS 0.004267306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.017796236 RMS 0.002854560 Search for a local minimum. Step number 13 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 7 6 10 11 13 12 DE= 1.53D-04 DEPred=-8.41D-04 R=-1.81D-01 Trust test=-1.81D-01 RLast= 3.71D-01 DXMaxT set to 3.00D-01 ITU= -1 0 1 0 0 -1 -1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00122 0.00237 0.00241 0.00252 0.00282 Eigenvalues --- 0.02067 0.03232 0.03642 0.03799 0.04237 Eigenvalues --- 0.05185 0.05218 0.05318 0.09287 0.09688 Eigenvalues --- 0.12621 0.12916 0.13781 0.15078 0.15747 Eigenvalues --- 0.16003 0.16110 0.16391 0.19288 0.21821 Eigenvalues --- 0.22109 0.23617 0.25783 0.27342 0.27966 Eigenvalues --- 0.28862 0.36756 0.36908 0.37130 0.37195 Eigenvalues --- 0.37226 0.37231 0.37235 0.37239 0.37258 Eigenvalues --- 0.37441 0.68684 RFO step: Lambda=-1.23550933D-03 EMin= 1.22427470D-03 Quartic linear search produced a step of -0.54305. Iteration 1 RMS(Cart)= 0.07040509 RMS(Int)= 0.00176514 Iteration 2 RMS(Cart)= 0.00278858 RMS(Int)= 0.00029690 Iteration 3 RMS(Cart)= 0.00000504 RMS(Int)= 0.00029688 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029688 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05708 -0.00076 0.00006 -0.00375 -0.00369 2.05339 R2 2.04874 0.00004 0.00020 0.00118 0.00137 2.05011 R3 2.90934 0.00360 0.00157 0.00599 0.00756 2.91690 R4 2.85340 0.00158 0.00141 0.00952 0.01093 2.86433 R5 2.05518 0.00028 0.00011 0.00031 0.00042 2.05560 R6 2.05595 -0.00020 0.00050 -0.00193 -0.00144 2.05451 R7 2.85608 0.00279 0.00155 -0.00363 -0.00208 2.85400 R8 2.03672 -0.00079 0.00023 -0.00397 -0.00375 2.03297 R9 2.47498 0.00922 0.00060 0.04956 0.05016 2.52513 R10 2.03646 -0.00041 0.00066 -0.00245 -0.00179 2.03467 R11 2.46304 0.01780 0.00416 0.02711 0.03127 2.49431 R12 2.02982 0.00011 -0.00033 -0.00169 -0.00202 2.02780 R13 2.02461 -0.00117 0.00062 -0.00091 -0.00029 2.02433 R14 2.02826 0.00045 -0.00012 0.00006 -0.00006 2.02820 R15 2.03241 -0.00056 0.00080 -0.00236 -0.00155 2.03086 A1 1.86754 0.00041 -0.00040 0.00260 0.00221 1.86975 A2 1.87579 -0.00039 -0.00098 -0.00329 -0.00422 1.87158 A3 1.90073 -0.00214 -0.00344 -0.01682 -0.02024 1.88050 A4 1.91981 -0.00039 0.00189 0.00502 0.00682 1.92663 A5 1.92464 -0.00049 0.00031 0.00195 0.00213 1.92677 A6 1.97167 0.00286 0.00233 0.00974 0.01202 1.98369 A7 1.90297 -0.00149 -0.00118 0.00333 0.00212 1.90509 A8 1.89289 -0.00068 -0.00024 0.00673 0.00648 1.89937 A9 2.02153 0.00473 0.00520 -0.00273 0.00246 2.02400 A10 1.85128 0.00055 0.00007 0.00028 0.00034 1.85162 A11 1.89471 -0.00140 -0.00124 0.00548 0.00423 1.89893 A12 1.89310 -0.00201 -0.00301 -0.01296 -0.01595 1.87715 A13 2.01470 -0.00103 0.00073 -0.00504 -0.00436 2.01034 A14 2.17863 0.00189 0.00085 0.00680 0.00759 2.18623 A15 2.08957 -0.00087 -0.00189 -0.00101 -0.00295 2.08662 A16 1.98824 -0.00132 -0.00049 0.00553 0.00424 1.99248 A17 2.20964 0.00409 0.00495 0.00077 0.00493 2.21457 A18 2.08531 -0.00277 -0.00448 -0.00628 -0.01153 2.07378 A19 2.10697 0.00135 -0.00037 0.00779 0.00851 2.11548 A20 2.15063 -0.00100 0.00016 -0.01713 -0.01587 2.13476 A21 2.02409 -0.00022 0.00011 0.00700 0.00820 2.03229 A22 2.11492 0.00211 0.00179 0.01715 0.01923 2.13415 A23 2.14488 -0.00253 -0.00337 -0.02072 -0.02381 2.12107 A24 2.02334 0.00043 0.00101 0.00324 0.00453 2.02787 D1 1.18318 -0.00056 -0.02008 -0.01450 -0.03458 1.14860 D2 -0.82528 -0.00005 -0.01942 -0.02020 -0.03963 -0.86490 D3 -2.95761 -0.00019 -0.01892 -0.00655 -0.02546 -2.98307 D4 -3.07273 -0.00050 -0.02010 -0.01059 -0.03072 -3.10345 D5 1.20200 0.00000 -0.01944 -0.01629 -0.03577 1.16623 D6 -0.93033 -0.00013 -0.01894 -0.00264 -0.02160 -0.95193 D7 -0.91391 0.00062 -0.01656 0.00273 -0.01380 -0.92771 D8 -2.92237 0.00113 -0.01589 -0.00297 -0.01885 -2.94122 D9 1.22849 0.00099 -0.01539 0.01068 -0.00468 1.22381 D10 -1.29691 -0.00044 -0.04173 -0.06750 -0.10920 -1.40612 D11 1.81912 -0.00066 -0.05201 -0.03275 -0.08474 1.73438 D12 2.94199 0.00061 -0.03941 -0.06183 -0.10124 2.84075 D13 -0.22517 0.00040 -0.04969 -0.02709 -0.07677 -0.30194 D14 0.78584 -0.00057 -0.04382 -0.07690 -0.12075 0.66509 D15 -2.38132 -0.00079 -0.05411 -0.04215 -0.09628 -2.47760 D16 3.13565 0.00007 0.02163 -0.00548 0.01603 -3.13151 D17 -0.00632 0.00055 0.02759 0.06399 0.09170 0.08538 D18 -1.00079 0.00036 0.02280 0.00132 0.02401 -0.97677 D19 2.14043 0.00084 0.02876 0.07079 0.09968 2.24011 D20 1.00343 -0.00077 0.02067 -0.00228 0.01826 1.02169 D21 -2.13854 -0.00030 0.02663 0.06719 0.09393 -2.04460 D22 -3.09444 -0.00080 -0.02349 0.00604 -0.01744 -3.11188 D23 0.03674 -0.00031 0.01047 -0.03296 -0.02249 0.01425 D24 0.02056 -0.00103 -0.03412 0.04213 0.00801 0.02857 D25 -3.13144 -0.00054 -0.00016 0.00313 0.00296 -3.12848 D26 -3.06927 -0.00374 -0.09606 -0.01053 -0.10638 3.10754 D27 0.01117 -0.00118 -0.02745 -0.05817 -0.08545 -0.07428 D28 0.07193 -0.00324 -0.08982 0.06243 -0.02757 0.04436 D29 -3.13082 -0.00068 -0.02122 0.01479 -0.00664 -3.13746 Item Value Threshold Converged? Maximum Force 0.017796 0.000450 NO RMS Force 0.002855 0.000300 NO Maximum Displacement 0.241685 0.001800 NO RMS Displacement 0.071092 0.001200 NO Predicted change in Energy=-1.012946D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.675788 0.304435 0.107798 2 1 0 -2.074712 -0.589261 0.251799 3 1 0 -3.714158 -0.009010 0.085774 4 6 0 -2.418521 1.228356 1.317239 5 1 0 -1.383114 1.561270 1.298172 6 1 0 -2.532350 0.650175 2.230886 7 6 0 -2.280826 0.917656 -1.220894 8 1 0 -1.382614 1.509472 -1.202980 9 6 0 -3.316592 2.437487 1.428529 10 1 0 -3.105624 3.066575 2.276485 11 6 0 -4.345723 2.733693 0.656923 12 1 0 -4.943418 3.606305 0.837957 13 1 0 -4.608505 2.144547 -0.198285 14 6 0 -2.952128 0.773077 -2.367192 15 1 0 -2.613853 1.207940 -3.288271 16 1 0 -3.859162 0.198985 -2.418699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086609 0.000000 3 H 1.084872 1.747009 0.000000 4 C 1.543556 2.134736 2.173996 0.000000 5 H 2.160470 2.489576 3.060957 1.087779 0.000000 6 H 2.155832 2.379584 2.536277 1.087199 1.738044 7 C 1.515737 2.117098 2.149543 2.560784 2.750603 8 H 2.200580 2.645763 3.066395 2.739276 2.501688 9 C 2.589377 3.476804 2.818936 1.510270 2.126755 10 H 3.537991 4.304332 3.824755 2.184334 2.487988 11 C 2.998586 4.045199 2.871847 2.533015 3.250051 12 H 4.071563 5.116232 3.891961 3.501351 4.131553 13 H 2.686093 3.754516 2.349118 2.816425 3.603158 14 C 2.534080 3.079762 2.685031 3.750606 4.064227 15 H 3.514747 4.006582 3.751776 4.609696 4.761830 16 H 2.791896 3.307137 2.517275 4.134281 4.669236 6 7 8 9 10 6 H 0.000000 7 C 3.471253 0.000000 8 H 3.721790 1.075803 0.000000 9 C 2.110283 3.225235 3.395044 0.000000 10 H 2.483891 4.186861 4.183302 1.076702 0.000000 11 C 3.179108 3.329863 3.706477 1.319934 2.066793 12 H 4.061059 4.307795 4.608846 2.088414 2.395444 13 H 3.527668 2.822956 3.437893 2.097946 3.038630 14 C 4.618835 1.336244 2.088311 4.160600 5.181450 15 H 5.547868 2.114053 2.440351 4.924819 5.887519 16 H 4.856196 2.107693 3.054282 4.484020 5.552985 11 12 13 14 15 11 C 0.000000 12 H 1.073063 0.000000 13 H 1.071228 1.822828 0.000000 14 C 3.864116 4.718622 3.054287 0.000000 15 H 4.570761 5.310818 3.795245 1.073277 0.000000 16 H 4.015088 4.836450 3.045810 1.074684 1.823442 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 -0.443664 -0.911404 0.512099 2 1 0 -0.840718 -1.904192 0.705593 3 1 0 -0.386342 -0.398626 1.466415 4 6 0 0.967407 -1.091980 -0.086931 5 1 0 0.883564 -1.572384 -1.059271 6 1 0 1.529837 -1.778627 0.540914 7 6 0 -1.410540 -0.199386 -0.412908 8 1 0 -1.318479 -0.452852 -1.454365 9 6 0 1.788923 0.166621 -0.235089 10 1 0 2.763571 0.008701 -0.664521 11 6 0 1.462488 1.378477 0.173651 12 1 0 2.132618 2.207051 0.047736 13 1 0 0.510063 1.597674 0.612248 14 6 0 -2.333859 0.687174 -0.029449 15 1 0 -3.013184 1.143816 -0.723653 16 1 0 -2.445466 0.972416 1.000661 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7509646 2.3472204 1.8484708 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 220.2212696655 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) = -231.688353066 A.U. after 11 cycles Convg = 0.9157D-08 -V/T = 2.0021 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 0.000617188 -0.001403427 -0.002099617 2 1 0.000088957 -0.001050955 0.000411984 3 1 0.000820335 0.000143783 0.000264928 4 6 0.000294204 0.000848897 -0.001894352 5 1 0.000120225 -0.000355344 -0.000508481 6 1 0.000233077 -0.000923537 -0.000230978 7 6 -0.014111409 0.001152389 -0.018872370 8 1 0.001157545 -0.000745420 -0.001062078 9 6 -0.008608277 -0.000022432 0.000148991 10 1 0.001344475 0.001388210 -0.000953352 11 6 0.006346131 -0.000334686 0.000824472 12 1 -0.000477345 -0.000148291 0.000589076 13 1 -0.000343319 0.000393207 -0.000003195 14 6 0.011942838 0.000289605 0.021863286 15 1 0.000864648 0.000784091 0.001214141 16 1 -0.000289272 -0.000016091 0.000307544 ------------------------------------------------------------------- Cartesian Forces: Max 0.021863286 RMS 0.005241356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.026464142 RMS 0.003383236 Search for a local minimum. Step number 14 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 7 6 10 11 13 14 12 DE= 1.44D-04 DEPred=-1.01D-03 R=-1.42D-01 Trust test=-1.42D-01 RLast= 2.25D-01 DXMaxT set to 1.50D-01 ITU= -1 -1 0 1 0 0 -1 -1 0 1 1 0 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.53872. Iteration 1 RMS(Cart)= 0.01439859 RMS(Int)= 0.00025189 Iteration 2 RMS(Cart)= 0.00031057 RMS(Int)= 0.00009054 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00009054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05339 0.00097 0.00205 0.00000 0.00205 2.05545 R2 2.05011 -0.00083 -0.00055 0.00000 -0.00055 2.04956 R3 2.91690 -0.00126 -0.00251 0.00000 -0.00251 2.91439 R4 2.86433 -0.00255 -0.00449 0.00000 -0.00449 2.85984 R5 2.05560 0.00001 -0.00011 0.00000 -0.00011 2.05549 R6 2.05451 0.00027 0.00127 0.00000 0.00127 2.05577 R7 2.85400 0.00210 0.00266 0.00000 0.00266 2.85665 R8 2.03297 0.00054 0.00224 0.00000 0.00224 2.03522 R9 2.52513 -0.02646 -0.02642 0.00000 -0.02642 2.49871 R10 2.03467 0.00032 0.00162 0.00000 0.00162 2.03629 R11 2.49431 -0.00515 -0.01272 0.00000 -0.01272 2.48159 R12 2.02780 0.00024 0.00076 0.00000 0.00076 2.02856 R13 2.02433 -0.00013 0.00077 0.00000 0.00077 2.02510 R14 2.02820 -0.00045 -0.00009 0.00000 -0.00009 2.02811 R15 2.03086 0.00024 0.00163 0.00000 0.00163 2.03249 A1 1.86975 -0.00049 -0.00158 0.00000 -0.00158 1.86817 A2 1.87158 0.00081 0.00130 0.00000 0.00130 1.87287 A3 1.88050 0.00115 0.00749 0.00000 0.00749 1.88798 A4 1.92663 0.00034 -0.00180 0.00000 -0.00179 1.92484 A5 1.92677 0.00074 -0.00084 0.00000 -0.00082 1.92594 A6 1.98369 -0.00243 -0.00416 0.00000 -0.00415 1.97953 A7 1.90509 -0.00058 -0.00231 0.00000 -0.00231 1.90278 A8 1.89937 -0.00106 -0.00373 0.00000 -0.00371 1.89565 A9 2.02400 0.00095 0.00383 0.00000 0.00383 2.02783 A10 1.85162 0.00027 -0.00011 0.00000 -0.00011 1.85151 A11 1.89893 -0.00019 -0.00351 0.00000 -0.00352 1.89542 A12 1.87715 0.00058 0.00561 0.00000 0.00561 1.88276 A13 2.01034 0.00176 0.00308 0.00000 0.00314 2.01348 A14 2.18623 -0.00195 -0.00325 0.00000 -0.00318 2.18304 A15 2.08662 0.00018 -0.00028 0.00000 -0.00022 2.08641 A16 1.99248 -0.00016 -0.00277 0.00000 -0.00263 1.98985 A17 2.21457 0.00048 0.00225 0.00000 0.00240 2.21697 A18 2.07378 -0.00023 0.00177 0.00000 0.00191 2.07569 A19 2.11548 -0.00054 -0.00496 0.00000 -0.00459 2.11089 A20 2.13476 0.00079 0.00871 0.00000 0.00907 2.14383 A21 2.03229 -0.00023 -0.00431 0.00000 -0.00394 2.02835 A22 2.13415 -0.00192 -0.00858 0.00000 -0.00843 2.12572 A23 2.12107 0.00067 0.00949 0.00000 0.00964 2.13071 A24 2.02787 0.00125 -0.00144 0.00000 -0.00129 2.02658 D1 1.14860 -0.00016 -0.00130 0.00000 -0.00130 1.14730 D2 -0.86490 0.00041 0.00209 0.00000 0.00209 -0.86281 D3 -2.98307 -0.00019 -0.00505 0.00000 -0.00505 -2.98812 D4 -3.10345 -0.00010 -0.00339 0.00000 -0.00339 -3.10684 D5 1.16623 0.00047 -0.00001 0.00000 0.00000 1.16623 D6 -0.95193 -0.00013 -0.00715 0.00000 -0.00715 -0.95908 D7 -0.92771 -0.00069 -0.00900 0.00000 -0.00900 -0.93671 D8 -2.94122 -0.00012 -0.00561 0.00000 -0.00561 -2.94683 D9 1.22381 -0.00072 -0.01275 0.00000 -0.01275 1.21105 D10 -1.40612 0.00061 0.01744 0.00000 0.01743 -1.38869 D11 1.73438 -0.00014 -0.00595 0.00000 -0.00594 1.72844 D12 2.84075 0.00013 0.01545 0.00000 0.01544 2.85619 D13 -0.30194 -0.00062 -0.00794 0.00000 -0.00793 -0.30987 D14 0.66509 0.00093 0.02158 0.00000 0.02157 0.68666 D15 -2.47760 0.00018 -0.00181 0.00000 -0.00180 -2.47940 D16 -3.13151 0.00055 0.01282 0.00000 0.01283 -3.11868 D17 0.08538 -0.00093 -0.02203 0.00000 -0.02205 0.06333 D18 -0.97677 0.00031 0.00968 0.00000 0.00969 -0.96708 D19 2.24011 -0.00116 -0.02517 0.00000 -0.02518 2.21493 D20 1.02169 0.00084 0.01067 0.00000 0.01069 1.03238 D21 -2.04460 -0.00064 -0.02418 0.00000 -0.02419 -2.06879 D22 -3.11188 0.00002 -0.01391 0.00000 -0.01390 -3.12578 D23 0.01425 0.00056 0.02250 0.00000 0.02251 0.03676 D24 0.02857 -0.00076 -0.03816 0.00000 -0.03817 -0.00960 D25 -3.12848 -0.00022 -0.00176 0.00000 -0.00176 -3.13025 D26 3.10754 0.00015 -0.03798 0.00000 -0.03801 3.06953 D27 -0.07428 0.00076 0.01880 0.00000 0.01878 -0.05550 D28 0.04436 -0.00140 -0.07425 0.00000 -0.07424 -0.02988 D29 -3.13746 -0.00078 -0.01747 0.00000 -0.01745 3.12828 Item Value Threshold Converged? Maximum Force 0.026464 0.000450 NO RMS Force 0.003383 0.000300 NO Maximum Displacement 0.044395 0.001800 NO RMS Displacement 0.014417 0.001200 NO Predicted change in Energy=-4.304759D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.671717 0.298378 0.107083 2 1 0 -2.064757 -0.592429 0.252493 3 1 0 -3.707476 -0.022701 0.086346 4 6 0 -2.423257 1.225002 1.314601 5 1 0 -1.389394 1.562493 1.295661 6 1 0 -2.533725 0.643271 2.227204 7 6 0 -2.287028 0.920570 -1.217739 8 1 0 -1.384692 1.508427 -1.206646 9 6 0 -3.323373 2.434578 1.423599 10 1 0 -3.104973 3.069085 2.266708 11 6 0 -4.331565 2.743085 0.640737 12 1 0 -4.949520 3.596303 0.846847 13 1 0 -4.596786 2.163503 -0.220740 14 6 0 -2.952398 0.768818 -2.350271 15 1 0 -2.623351 1.224043 -3.264778 16 1 0 -3.863074 0.199275 -2.405863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087695 0.000000 3 H 1.084582 1.746631 0.000000 4 C 1.542227 2.135333 2.171311 0.000000 5 H 2.157558 2.487569 3.057579 1.087718 0.000000 6 H 2.152419 2.376208 2.530708 1.087869 1.738458 7 C 1.513361 2.121356 2.146642 2.554208 2.744994 8 H 2.201485 2.646728 3.067818 2.741465 2.502895 9 C 2.592532 3.481145 2.823828 1.511676 2.125365 10 H 3.539564 4.306483 3.830944 2.184466 2.481122 11 C 3.002745 4.051519 2.889016 2.529884 3.237143 12 H 4.075775 5.120604 3.901055 3.496265 4.124599 13 H 2.700380 3.772304 2.380055 2.821752 3.598340 14 C 2.517674 3.068433 2.670907 3.730868 4.045456 15 H 3.496948 3.997849 3.736273 4.583749 4.736539 16 H 2.782813 3.305691 2.506908 4.119106 4.656043 6 7 8 9 10 6 H 0.000000 7 C 3.464879 0.000000 8 H 3.722915 1.076991 0.000000 9 C 2.116154 3.216037 3.396237 0.000000 10 H 2.492481 4.174509 4.178422 1.077558 0.000000 11 C 3.187213 3.309928 3.690700 1.313203 2.062665 12 H 4.057320 4.302432 4.613464 2.080048 2.386696 13 H 3.543975 2.806042 3.423256 2.097359 3.038583 14 C 4.598296 1.322261 2.076680 4.141795 5.160523 15 H 5.523332 2.096564 2.418896 4.892475 5.850939 16 H 4.840414 2.101387 3.048668 4.466837 5.535652 11 12 13 14 15 11 C 0.000000 12 H 1.073466 0.000000 13 H 1.071634 1.821285 0.000000 14 C 3.840046 4.712189 3.030521 0.000000 15 H 4.525321 5.286222 3.747426 1.073232 0.000000 16 H 3.996526 4.827036 3.028413 1.075547 1.823404 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 -0.451896 -0.919339 0.505049 2 1 0 -0.851907 -1.914801 0.684288 3 1 0 -0.397663 -0.420744 1.466704 4 6 0 0.961231 -1.092609 -0.087837 5 1 0 0.880278 -1.561770 -1.065827 6 1 0 1.516373 -1.789897 0.535915 7 6 0 -1.404364 -0.186468 -0.414716 8 1 0 -1.319436 -0.434429 -1.459327 9 6 0 1.786542 0.166556 -0.223956 10 1 0 2.758233 0.008676 -0.662158 11 6 0 1.455177 1.375388 0.167740 12 1 0 2.146090 2.192407 0.081426 13 1 0 0.501942 1.605182 0.600103 14 6 0 -2.317653 0.686213 -0.023943 15 1 0 -2.976846 1.165723 -0.722056 16 1 0 -2.431292 0.971208 1.006913 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7570873 2.3689653 1.8603134 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 220.7440400272 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) = -231.688946291 A.U. after 10 cycles Convg = 0.8283D-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 0.000229741 -0.001049473 -0.000684001 2 1 0.000033090 -0.000101780 -0.000068135 3 1 0.000392409 0.000130108 0.000102558 4 6 0.001228439 0.000937472 -0.000964004 5 1 0.000389780 -0.000516325 -0.000269964 6 1 -0.000118890 0.000194932 -0.000213190 7 6 -0.004021086 -0.000328807 -0.005910671 8 1 -0.000021168 -0.000430930 -0.000237118 9 6 0.001205087 -0.001312774 0.003238072 10 1 -0.000211806 -0.000184147 -0.000167019 11 6 -0.004458437 -0.000264382 -0.001033412 12 1 0.001088365 0.001409406 -0.001359981 13 1 0.000440009 0.000235761 0.000327266 14 6 0.002398722 0.002086451 0.006677080 15 1 0.000759314 -0.000511191 0.000054953 16 1 0.000666430 -0.000294322 0.000507566 ------------------------------------------------------------------- Cartesian Forces: Max 0.006677080 RMS 0.001789209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008272303 RMS 0.001213362 Search for a local minimum. Step number 15 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 7 6 10 11 13 14 12 15 ITU= 0 -1 -1 0 1 0 0 -1 -1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00177 0.00237 0.00250 0.00281 0.00333 Eigenvalues --- 0.02144 0.03251 0.03574 0.03928 0.04161 Eigenvalues --- 0.05180 0.05277 0.05303 0.09400 0.09765 Eigenvalues --- 0.12611 0.12964 0.13705 0.15676 0.15920 Eigenvalues --- 0.16029 0.16152 0.16710 0.19095 0.22025 Eigenvalues --- 0.22139 0.24565 0.26946 0.27628 0.28709 Eigenvalues --- 0.36753 0.36826 0.37086 0.37189 0.37210 Eigenvalues --- 0.37226 0.37228 0.37235 0.37251 0.37395 Eigenvalues --- 0.58262 0.70242 RFO step: Lambda=-4.20811032D-04 EMin= 1.77271570D-03 Quartic linear search produced a step of -0.00005. Iteration 1 RMS(Cart)= 0.02640721 RMS(Int)= 0.00044558 Iteration 2 RMS(Cart)= 0.00059494 RMS(Int)= 0.00006123 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00006123 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05545 0.00009 0.00000 0.00001 0.00001 2.05545 R2 2.04956 -0.00042 0.00000 -0.00074 -0.00074 2.04883 R3 2.91439 -0.00012 0.00000 0.00103 0.00103 2.91542 R4 2.85984 -0.00080 0.00000 -0.00173 -0.00173 2.85811 R5 2.05549 0.00021 0.00000 0.00044 0.00044 2.05593 R6 2.05577 -0.00027 0.00000 -0.00053 -0.00053 2.05525 R7 2.85665 0.00113 0.00000 0.00238 0.00238 2.85903 R8 2.03522 -0.00026 0.00000 -0.00042 -0.00042 2.03480 R9 2.49871 -0.00827 0.00000 -0.00862 -0.00862 2.49009 R10 2.03629 -0.00028 0.00000 -0.00082 -0.00082 2.03547 R11 2.48159 0.00381 0.00000 0.00634 0.00634 2.48794 R12 2.02856 0.00023 0.00000 0.00070 0.00070 2.02926 R13 2.02510 -0.00050 0.00000 -0.00149 -0.00149 2.02361 R14 2.02811 -0.00003 0.00000 0.00041 0.00041 2.02852 R15 2.03249 -0.00043 0.00000 -0.00104 -0.00104 2.03145 A1 1.86817 -0.00012 0.00000 0.00049 0.00049 1.86865 A2 1.87287 0.00048 0.00000 0.00180 0.00180 1.87467 A3 1.88798 0.00023 0.00000 -0.00005 -0.00005 1.88794 A4 1.92484 0.00001 0.00000 -0.00126 -0.00126 1.92358 A5 1.92594 0.00031 0.00000 0.00022 0.00022 1.92616 A6 1.97953 -0.00086 0.00000 -0.00104 -0.00104 1.97849 A7 1.90278 -0.00046 0.00000 -0.00183 -0.00183 1.90095 A8 1.89565 0.00001 0.00000 -0.00017 -0.00017 1.89549 A9 2.02783 0.00007 0.00000 0.00041 0.00041 2.02824 A10 1.85151 0.00006 0.00000 -0.00004 -0.00004 1.85147 A11 1.89542 0.00049 0.00000 0.00171 0.00171 1.89712 A12 1.88276 -0.00015 0.00000 -0.00010 -0.00010 1.88266 A13 2.01348 0.00042 0.00000 -0.00024 -0.00033 2.01315 A14 2.18304 -0.00054 0.00000 -0.00088 -0.00096 2.18208 A15 2.08641 0.00012 0.00000 0.00061 0.00052 2.08693 A16 1.98985 -0.00002 0.00000 0.00098 0.00073 1.99058 A17 2.21697 0.00029 0.00000 0.00080 0.00056 2.21753 A18 2.07569 -0.00025 0.00000 -0.00036 -0.00060 2.07508 A19 2.11089 0.00047 0.00000 0.00247 0.00238 2.11328 A20 2.14383 -0.00047 0.00000 -0.00216 -0.00225 2.14159 A21 2.02835 0.00003 0.00000 0.00003 -0.00006 2.02829 A22 2.12572 -0.00015 0.00000 -0.00034 -0.00043 2.12529 A23 2.13071 -0.00052 0.00000 -0.00078 -0.00087 2.12984 A24 2.02658 0.00069 0.00000 0.00156 0.00147 2.02804 D1 1.14730 -0.00023 0.00000 0.01686 0.01686 1.16417 D2 -0.86281 -0.00005 0.00000 0.01798 0.01798 -0.84484 D3 -2.98812 0.00010 0.00000 0.01795 0.01795 -2.97017 D4 -3.10684 -0.00010 0.00000 0.01779 0.01779 -3.08905 D5 1.16623 0.00008 0.00000 0.01890 0.01890 1.18513 D6 -0.95908 0.00023 0.00000 0.01888 0.01888 -0.94020 D7 -0.93671 -0.00032 0.00000 0.01634 0.01634 -0.92038 D8 -2.94683 -0.00014 0.00000 0.01745 0.01745 -2.92938 D9 1.21105 0.00000 0.00000 0.01742 0.01742 1.22848 D10 -1.38869 0.00024 0.00000 0.05835 0.05835 -1.33034 D11 1.72844 0.00002 0.00000 0.03362 0.03362 1.76206 D12 2.85619 0.00008 0.00000 0.05767 0.05767 2.91386 D13 -0.30987 -0.00014 0.00000 0.03294 0.03294 -0.27693 D14 0.68666 0.00047 0.00000 0.05994 0.05993 0.74659 D15 -2.47940 0.00025 0.00000 0.03520 0.03520 -2.44420 D16 -3.11868 0.00030 0.00000 -0.00562 -0.00562 -3.12430 D17 0.06333 -0.00039 0.00000 -0.04769 -0.04770 0.01563 D18 -0.96708 0.00013 0.00000 -0.00638 -0.00637 -0.97345 D19 2.21493 -0.00056 0.00000 -0.04845 -0.04846 2.16647 D20 1.03238 0.00037 0.00000 -0.00561 -0.00560 1.02678 D21 -2.06879 -0.00033 0.00000 -0.04768 -0.04769 -2.11648 D22 -3.12578 0.00081 0.00000 0.03203 0.03204 -3.09374 D23 0.03676 -0.00031 0.00000 0.00573 0.00574 0.04250 D24 -0.00960 0.00059 0.00000 0.00633 0.00633 -0.00328 D25 -3.13025 -0.00053 0.00000 -0.01997 -0.01997 3.13296 D26 3.06953 0.00230 0.00000 0.05893 0.05892 3.12845 D27 -0.05550 0.00018 0.00000 0.03301 0.03300 -0.02249 D28 -0.02988 0.00156 0.00000 0.01499 0.01499 -0.01488 D29 3.12828 -0.00055 0.00000 -0.01093 -0.01092 3.11736 Item Value Threshold Converged? Maximum Force 0.008272 0.000450 NO RMS Force 0.001213 0.000300 NO Maximum Displacement 0.092340 0.001800 NO RMS Displacement 0.026292 0.001200 NO Predicted change in Energy=-2.166943D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.663760 0.295422 0.108872 2 1 0 -2.052287 -0.592201 0.254869 3 1 0 -3.697731 -0.030154 0.089499 4 6 0 -2.420701 1.226848 1.314490 5 1 0 -1.393153 1.582980 1.283529 6 1 0 -2.509750 0.642820 2.227634 7 6 0 -2.283090 0.917713 -1.216020 8 1 0 -1.354651 1.463082 -1.219285 9 6 0 -3.343928 2.419436 1.434313 10 1 0 -3.132920 3.054929 2.278006 11 6 0 -4.338495 2.736540 0.632060 12 1 0 -4.943477 3.604590 0.815397 13 1 0 -4.587900 2.160891 -0.235774 14 6 0 -2.966560 0.790588 -2.335413 15 1 0 -2.625044 1.220079 -3.258014 16 1 0 -3.893638 0.248139 -2.378921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087699 0.000000 3 H 1.084192 1.746633 0.000000 4 C 1.542772 2.137163 2.170591 0.000000 5 H 2.156864 2.494797 3.055976 1.087954 0.000000 6 H 2.152570 2.371993 2.536891 1.087590 1.738397 7 C 1.512447 2.120525 2.145703 2.553034 2.735382 8 H 2.200271 2.623740 3.071269 2.759037 2.505980 9 C 2.594389 3.482726 2.816769 1.512934 2.127891 10 H 3.541205 4.308411 3.824436 2.185749 2.486445 11 C 3.006247 4.055803 2.891288 2.534328 3.229575 12 H 4.080058 5.127009 3.910265 3.502449 4.112281 13 H 2.702049 3.774861 2.387233 2.823563 3.584505 14 C 2.512251 3.075314 2.662410 3.716191 4.024951 15 H 3.491763 3.994090 3.730896 4.577073 4.719626 16 H 2.775599 3.321685 2.491772 4.094960 4.631173 6 7 8 9 10 6 H 0.000000 7 C 3.462037 0.000000 8 H 3.726706 1.076771 0.000000 9 C 2.116974 3.225649 3.451582 0.000000 10 H 2.491817 4.183076 4.234060 1.077123 0.000000 11 C 3.205282 3.308810 3.735304 1.316560 2.064927 12 H 4.085281 4.292275 4.648189 2.084755 2.391541 13 H 3.562532 2.796162 3.450816 2.098453 3.038974 14 C 4.588236 1.317699 2.072737 4.123879 5.141843 15 H 5.517142 2.092390 2.414408 4.896242 5.854240 16 H 4.826103 2.096314 3.044223 4.422382 5.490331 11 12 13 14 15 11 C 0.000000 12 H 1.073837 0.000000 13 H 1.070846 1.820896 0.000000 14 C 3.804580 4.664162 2.985792 0.000000 15 H 4.513119 5.258679 3.724495 1.073447 0.000000 16 H 3.931417 4.750957 2.955283 1.074995 1.823952 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 -0.453073 -0.925443 0.505487 2 1 0 -0.850859 -1.921520 0.686277 3 1 0 -0.396120 -0.426352 1.466287 4 6 0 0.959192 -1.093834 -0.092257 5 1 0 0.873422 -1.547300 -1.077476 6 1 0 1.512269 -1.803401 0.518868 7 6 0 -1.409020 -0.195003 -0.411093 8 1 0 -1.365427 -0.483996 -1.447442 9 6 0 1.790048 0.165187 -0.208509 10 1 0 2.762425 0.010687 -0.645325 11 6 0 1.443879 1.380939 0.159516 12 1 0 2.118074 2.208572 0.042847 13 1 0 0.485285 1.607352 0.579689 14 6 0 -2.294798 0.699684 -0.022166 15 1 0 -2.978371 1.155599 -0.712932 16 1 0 -2.378069 1.011175 1.003337 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7185032 2.3900647 1.8659913 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 220.8595640814 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) = -231.689129856 A.U. after 11 cycles Convg = 0.1805D-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 -0.000380209 0.000348262 -0.000011227 2 1 0.000141999 0.000077429 -0.000168234 3 1 0.000094998 0.000008791 0.000067799 4 6 -0.000484906 -0.000256993 0.000396956 5 1 -0.000038320 0.000081792 -0.000046269 6 1 0.000077492 -0.000106745 -0.000078966 7 6 -0.000359337 -0.001663046 -0.001700419 8 1 -0.000203248 0.000351940 0.000137013 9 6 0.000400563 0.001332205 -0.001693274 10 1 -0.000434185 -0.000325887 0.000336520 11 6 -0.000259214 -0.000605638 0.001145988 12 1 0.000317224 0.000061606 -0.000023380 13 1 0.000257046 0.000073662 -0.000043248 14 6 0.001015949 0.000354098 0.001134217 15 1 -0.000146665 0.000309197 0.000249791 16 1 0.000000813 -0.000040674 0.000296731 ------------------------------------------------------------------- Cartesian Forces: Max 0.001700419 RMS 0.000588894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001939169 RMS 0.000324545 Search for a local minimum. Step number 16 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 8 11 13 14 12 15 16 DE= -1.84D-04 DEPred=-2.17D-04 R= 8.47D-01 SS= 1.41D+00 RLast= 1.74D-01 DXNew= 2.5227D-01 5.2114D-01 Trust test= 8.47D-01 RLast= 1.74D-01 DXMaxT set to 2.52D-01 ITU= 1 0 -1 -1 0 1 0 0 -1 -1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00146 0.00237 0.00257 0.00298 0.00603 Eigenvalues --- 0.02070 0.03171 0.03628 0.03970 0.04064 Eigenvalues --- 0.05120 0.05208 0.05322 0.09369 0.09804 Eigenvalues --- 0.12788 0.12893 0.13904 0.15647 0.15974 Eigenvalues --- 0.16028 0.16198 0.16705 0.19503 0.21993 Eigenvalues --- 0.22138 0.24983 0.27171 0.27626 0.28732 Eigenvalues --- 0.36644 0.36776 0.37090 0.37188 0.37221 Eigenvalues --- 0.37227 0.37227 0.37237 0.37250 0.37368 Eigenvalues --- 0.51592 0.73869 RFO step: Lambda=-3.18817541D-04 EMin= 1.46375398D-03 Quartic linear search produced a step of -0.11381. Iteration 1 RMS(Cart)= 0.05066805 RMS(Int)= 0.00163655 Iteration 2 RMS(Cart)= 0.00216193 RMS(Int)= 0.00039742 Iteration 3 RMS(Cart)= 0.00000445 RMS(Int)= 0.00039740 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039740 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05545 -0.00001 0.00000 -0.00043 -0.00043 2.05502 R2 2.04883 -0.00009 0.00008 -0.00230 -0.00222 2.04661 R3 2.91542 0.00012 -0.00012 0.00370 0.00358 2.91900 R4 2.85811 -0.00031 0.00020 -0.00234 -0.00215 2.85596 R5 2.05593 -0.00001 -0.00005 0.00096 0.00091 2.05684 R6 2.05525 -0.00002 0.00006 -0.00103 -0.00097 2.05428 R7 2.85903 0.00023 -0.00027 0.00870 0.00843 2.86746 R8 2.03480 0.00000 0.00005 -0.00143 -0.00138 2.03342 R9 2.49009 -0.00194 0.00098 -0.01959 -0.01861 2.47148 R10 2.03547 -0.00001 0.00009 -0.00223 -0.00214 2.03333 R11 2.48794 -0.00101 -0.00072 0.01122 0.01050 2.49844 R12 2.02926 -0.00013 -0.00008 0.00101 0.00093 2.03018 R13 2.02361 -0.00006 0.00017 -0.00374 -0.00357 2.02003 R14 2.02852 -0.00014 -0.00005 0.00056 0.00052 2.02904 R15 2.03145 0.00001 0.00012 -0.00203 -0.00191 2.02953 A1 1.86865 0.00004 -0.00006 0.00186 0.00180 1.87046 A2 1.87467 0.00009 -0.00021 0.00497 0.00477 1.87944 A3 1.88794 -0.00015 0.00001 -0.00418 -0.00417 1.88376 A4 1.92358 -0.00006 0.00014 -0.00223 -0.00209 1.92149 A5 1.92616 0.00007 -0.00003 0.00126 0.00124 1.92740 A6 1.97849 0.00001 0.00012 -0.00143 -0.00131 1.97718 A7 1.90095 -0.00006 0.00021 -0.00581 -0.00561 1.89534 A8 1.89549 -0.00026 0.00002 -0.00149 -0.00148 1.89401 A9 2.02824 0.00043 -0.00005 0.00560 0.00555 2.03379 A10 1.85147 0.00007 0.00000 0.00098 0.00098 1.85245 A11 1.89712 -0.00026 -0.00019 0.00174 0.00156 1.89868 A12 1.88266 0.00005 0.00001 -0.00130 -0.00128 1.88137 A13 2.01315 -0.00004 0.00004 0.00216 0.00101 2.01416 A14 2.18208 0.00002 0.00011 -0.00122 -0.00229 2.17979 A15 2.08693 0.00003 -0.00006 0.00278 0.00154 2.08847 A16 1.99058 -0.00010 -0.00008 0.00194 0.00129 1.99187 A17 2.21753 0.00029 -0.00006 0.00554 0.00492 2.22245 A18 2.07508 -0.00019 0.00007 -0.00739 -0.00786 2.06722 A19 2.11328 -0.00013 -0.00027 0.00531 0.00378 2.11705 A20 2.14159 -0.00007 0.00026 -0.00984 -0.01085 2.13074 A21 2.02829 0.00020 0.00001 0.00378 0.00252 2.03080 A22 2.12529 0.00005 0.00005 0.00233 0.00188 2.12717 A23 2.12984 -0.00033 0.00010 -0.00907 -0.00947 2.12037 A24 2.02804 0.00028 -0.00017 0.00699 0.00632 2.03437 D1 1.16417 -0.00009 -0.00192 0.00426 0.00235 1.16651 D2 -0.84484 -0.00001 -0.00205 0.00699 0.00494 -0.83989 D3 -2.97017 -0.00017 -0.00204 0.00595 0.00391 -2.96626 D4 -3.08905 -0.00002 -0.00202 0.00810 0.00608 -3.08297 D5 1.18513 0.00006 -0.00215 0.01083 0.00868 1.19381 D6 -0.94020 -0.00010 -0.00215 0.00979 0.00764 -0.93256 D7 -0.92038 0.00003 -0.00186 0.00698 0.00513 -0.91524 D8 -2.92938 0.00011 -0.00199 0.00971 0.00773 -2.92165 D9 1.22848 -0.00005 -0.00198 0.00868 0.00669 1.23517 D10 -1.33034 -0.00022 -0.00664 0.01086 0.00423 -1.32611 D11 1.76206 0.00024 -0.00383 0.09981 0.09596 1.85802 D12 2.91386 -0.00021 -0.00656 0.01035 0.00380 2.91767 D13 -0.27693 0.00024 -0.00375 0.09930 0.09554 -0.18139 D14 0.74659 -0.00019 -0.00682 0.01337 0.00657 0.75316 D15 -2.44420 0.00026 -0.00401 0.10232 0.09830 -2.34590 D16 -3.12430 -0.00025 0.00064 -0.07333 -0.07276 3.08613 D17 0.01563 0.00015 0.00543 -0.01334 -0.00786 0.00777 D18 -0.97345 -0.00023 0.00073 -0.07559 -0.07492 -1.04837 D19 2.16647 0.00018 0.00552 -0.01560 -0.01002 2.15645 D20 1.02678 -0.00025 0.00064 -0.07422 -0.07364 0.95314 D21 -2.11648 0.00015 0.00543 -0.01423 -0.00874 -2.12522 D22 -3.09374 -0.00057 -0.00365 -0.12760 -0.13124 3.05820 D23 0.04250 -0.00021 -0.00065 -0.06902 -0.06969 -0.02719 D24 -0.00328 -0.00010 -0.00072 -0.03520 -0.03590 -0.03918 D25 3.13296 0.00026 0.00227 0.02338 0.02565 -3.12457 D26 3.12845 0.00000 -0.00671 0.02850 0.02184 -3.13290 D27 -0.02249 -0.00040 -0.00376 -0.07177 -0.07537 -0.09787 D28 -0.01488 0.00042 -0.00171 0.09107 0.08921 0.07433 D29 3.11736 0.00002 0.00124 -0.00919 -0.00800 3.10936 Item Value Threshold Converged? Maximum Force 0.001939 0.000450 NO RMS Force 0.000325 0.000300 NO Maximum Displacement 0.184012 0.001800 NO RMS Displacement 0.050765 0.001200 NO Predicted change in Energy=-1.760665D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.645224 0.271273 0.116789 2 1 0 -2.030352 -0.611214 0.277217 3 1 0 -3.677114 -0.057054 0.098523 4 6 0 -2.413555 1.227385 1.307661 5 1 0 -1.387555 1.588581 1.268262 6 1 0 -2.498060 0.657476 2.229508 7 6 0 -2.258941 0.871647 -1.215275 8 1 0 -1.330671 1.415790 -1.224550 9 6 0 -3.347399 2.418843 1.411797 10 1 0 -3.186736 3.028686 2.283600 11 6 0 -4.345156 2.728848 0.601631 12 1 0 -4.943442 3.606370 0.763452 13 1 0 -4.539476 2.180767 -0.295315 14 6 0 -2.983504 0.809334 -2.302289 15 1 0 -2.697909 1.317454 -3.204024 16 1 0 -3.921994 0.287516 -2.321747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087469 0.000000 3 H 1.083019 1.746668 0.000000 4 C 1.544667 2.142220 2.169880 0.000000 5 H 2.154744 2.496890 3.052619 1.088435 0.000000 6 H 2.152764 2.374820 2.538074 1.087078 1.739015 7 C 1.511310 2.116285 2.144706 2.552579 2.727868 8 H 2.199354 2.617939 3.070111 2.760476 2.499441 9 C 2.604256 3.493298 2.821961 1.517393 2.133290 10 H 3.548468 4.314124 3.812718 2.189737 2.518305 11 C 3.027295 4.076711 2.908719 2.546360 3.239137 12 H 4.101567 5.148839 3.932734 3.515120 4.119544 13 H 2.721064 3.797190 2.430354 2.828076 3.567922 14 C 2.501176 3.095207 2.644924 3.678498 3.987871 15 H 3.482107 4.035397 3.708764 4.521534 4.668178 16 H 2.752611 3.337759 2.456909 4.041206 4.583047 6 7 8 9 10 6 H 0.000000 7 C 3.459708 0.000000 8 H 3.724024 1.076040 0.000000 9 C 2.119537 3.237293 3.467511 0.000000 10 H 2.469784 4.213756 4.284101 1.075993 0.000000 11 C 3.217503 3.332062 3.761141 1.322116 2.064185 12 H 4.101852 4.312844 4.669359 2.092350 2.393864 13 H 3.586436 2.785850 3.427112 2.095701 3.033097 14 C 4.560252 1.307851 2.064259 4.064157 5.098745 15 H 5.477114 2.084841 2.407764 4.789645 5.768993 16 H 4.783135 2.081162 3.031798 4.337288 5.409606 11 12 13 14 15 11 C 0.000000 12 H 1.074327 0.000000 13 H 1.068956 1.821132 0.000000 14 C 3.737831 4.589503 2.886143 0.000000 15 H 4.380464 5.101218 3.549263 1.073721 0.000000 16 H 3.832141 4.645063 2.841146 1.073982 1.826902 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 -0.465381 -0.947660 0.505183 2 1 0 -0.858812 -1.946248 0.680178 3 1 0 -0.405348 -0.454510 1.467539 4 6 0 0.946671 -1.099468 -0.102319 5 1 0 0.852870 -1.542200 -1.092208 6 1 0 1.505227 -1.814275 0.496683 7 6 0 -1.430686 -0.219503 -0.401476 8 1 0 -1.394544 -0.504664 -1.438413 9 6 0 1.777899 0.165463 -0.209522 10 1 0 2.772859 0.007200 -0.587369 11 6 0 1.433671 1.385416 0.166260 12 1 0 2.100094 2.218100 0.037046 13 1 0 0.452168 1.613977 0.522739 14 6 0 -2.242013 0.732707 -0.020008 15 1 0 -2.854765 1.269621 -0.719390 16 1 0 -2.290713 1.051272 1.004484 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5991035 2.4418011 1.8814504 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 221.1060894565 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) = -231.688197687 A.U. after 11 cycles Convg = 0.6517D-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 0.002348436 -0.003097818 -0.000808298 2 1 -0.000094709 -0.000232770 0.001737041 3 1 -0.000593705 -0.000112153 -0.000269824 4 6 0.000157191 0.001622604 -0.001487348 5 1 -0.000416991 0.000393304 0.000554544 6 1 -0.000146101 -0.000044386 0.000028297 7 6 0.002642943 0.006267863 0.010527888 8 1 0.001084394 -0.000466757 0.000207426 9 6 -0.009111007 -0.002099928 -0.001860756 10 1 0.001988453 0.001106425 -0.000038852 11 6 0.011633758 0.001901210 0.000468732 12 1 -0.001074364 -0.001940390 0.001987377 13 1 -0.002075820 -0.001629513 -0.000182569 14 6 -0.006852534 0.002139011 -0.008551966 15 1 0.001498804 -0.003671535 -0.001189462 16 1 -0.000988748 -0.000135167 -0.001122229 ------------------------------------------------------------------- Cartesian Forces: Max 0.011633758 RMS 0.003471703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.012622534 RMS 0.002167712 Search for a local minimum. Step number 17 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 11 13 14 12 15 17 16 DE= 9.32D-04 DEPred=-1.76D-04 R=-5.29D+00 Trust test=-5.29D+00 RLast= 2.90D-01 DXMaxT set to 1.26D-01 ITU= -1 1 0 -1 -1 0 1 0 0 -1 -1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00176 0.00237 0.00249 0.00314 0.02099 Eigenvalues --- 0.02976 0.03244 0.03696 0.04016 0.04115 Eigenvalues --- 0.05104 0.05221 0.05307 0.09445 0.09854 Eigenvalues --- 0.12854 0.13076 0.13946 0.15649 0.15977 Eigenvalues --- 0.16027 0.16211 0.16846 0.19517 0.22028 Eigenvalues --- 0.22307 0.24935 0.27237 0.27642 0.28710 Eigenvalues --- 0.36766 0.36803 0.37100 0.37187 0.37219 Eigenvalues --- 0.37227 0.37229 0.37241 0.37269 0.37382 Eigenvalues --- 0.60822 0.74102 RFO step: Lambda=-7.94944869D-05 EMin= 1.76208618D-03 Quartic linear search produced a step of -0.87017. Iteration 1 RMS(Cart)= 0.04520899 RMS(Int)= 0.00209960 Iteration 2 RMS(Cart)= 0.00200352 RMS(Int)= 0.00049480 Iteration 3 RMS(Cart)= 0.00000454 RMS(Int)= 0.00049479 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049479 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05502 0.00039 0.00038 0.00086 0.00124 2.05626 R2 2.04661 0.00060 0.00193 -0.00054 0.00139 2.04799 R3 2.91900 -0.00069 -0.00312 0.00145 -0.00167 2.91733 R4 2.85596 0.00109 0.00187 -0.00066 0.00121 2.85717 R5 2.05684 -0.00028 -0.00079 0.00044 -0.00035 2.05650 R6 2.05428 0.00006 0.00084 0.00026 0.00111 2.05539 R7 2.86746 -0.00290 -0.00733 0.00269 -0.00464 2.86282 R8 2.03342 0.00070 0.00120 0.00094 0.00214 2.03556 R9 2.47148 0.01262 0.01619 -0.00904 0.00715 2.47863 R10 2.03333 0.00089 0.00186 0.00094 0.00280 2.03613 R11 2.49844 -0.00819 -0.00914 -0.00010 -0.00924 2.48920 R12 2.03018 -0.00069 -0.00081 0.00034 -0.00047 2.02972 R13 2.02003 0.00137 0.00311 0.00016 0.00327 2.02330 R14 2.02904 -0.00034 -0.00045 0.00046 0.00001 2.02905 R15 2.02953 0.00095 0.00167 0.00055 0.00221 2.03175 A1 1.87046 -0.00007 -0.00157 0.00078 -0.00079 1.86966 A2 1.87944 -0.00120 -0.00415 -0.00049 -0.00464 1.87480 A3 1.88376 0.00151 0.00363 -0.00010 0.00353 1.88729 A4 1.92149 0.00067 0.00182 0.00060 0.00241 1.92391 A5 1.92740 -0.00015 -0.00108 -0.00018 -0.00125 1.92615 A6 1.97718 -0.00075 0.00114 -0.00055 0.00059 1.97777 A7 1.89534 0.00064 0.00488 -0.00282 0.00207 1.89741 A8 1.89401 0.00004 0.00129 -0.00071 0.00058 1.89459 A9 2.03379 -0.00027 -0.00483 0.00590 0.00106 2.03485 A10 1.85245 -0.00009 -0.00085 -0.00009 -0.00094 1.85152 A11 1.89868 -0.00031 -0.00135 -0.00242 -0.00378 1.89490 A12 1.88137 -0.00001 0.00112 -0.00031 0.00081 1.88218 A13 2.01416 -0.00110 -0.00088 -0.00098 -0.00098 2.01318 A14 2.17979 0.00146 0.00199 -0.00129 0.00158 2.18137 A15 2.08847 -0.00028 -0.00134 0.00059 0.00013 2.08860 A16 1.99187 -0.00041 -0.00113 -0.00318 -0.00381 1.98806 A17 2.22245 -0.00084 -0.00428 0.00405 0.00026 2.22271 A18 2.06722 0.00130 0.00684 -0.00347 0.00387 2.07108 A19 2.11705 -0.00113 -0.00329 -0.00137 -0.00534 2.11171 A20 2.13074 0.00143 0.00944 0.00535 0.01410 2.14485 A21 2.03080 0.00007 -0.00219 -0.00133 -0.00421 2.02660 A22 2.12717 0.00009 -0.00164 -0.00123 -0.00488 2.12229 A23 2.12037 0.00122 0.00824 0.00403 0.01026 2.13063 A24 2.03437 -0.00114 -0.00550 0.00092 -0.00660 2.02777 D1 1.16651 0.00053 -0.00204 -0.00851 -0.01056 1.15596 D2 -0.83989 0.00028 -0.00430 -0.00655 -0.01085 -0.85074 D3 -2.96626 0.00045 -0.00340 -0.00974 -0.01313 -2.97939 D4 -3.08297 0.00013 -0.00529 -0.00754 -0.01284 -3.09581 D5 1.19381 -0.00012 -0.00755 -0.00559 -0.01313 1.18068 D6 -0.93256 0.00005 -0.00665 -0.00877 -0.01542 -0.94797 D7 -0.91524 -0.00010 -0.00446 -0.00772 -0.01219 -0.92744 D8 -2.92165 -0.00035 -0.00672 -0.00576 -0.01249 -2.93414 D9 1.23517 -0.00018 -0.00582 -0.00895 -0.01477 1.22040 D10 -1.32611 0.00155 -0.00368 -0.00985 -0.01354 -1.33965 D11 1.85802 -0.00062 -0.08350 0.03655 -0.04694 1.81107 D12 2.91767 0.00083 -0.00331 -0.01063 -0.01395 2.90372 D13 -0.18139 -0.00134 -0.08313 0.03577 -0.04735 -0.22874 D14 0.75316 0.00062 -0.00572 -0.01087 -0.01660 0.73657 D15 -2.34590 -0.00155 -0.08554 0.03553 -0.05000 -2.39590 D16 3.08613 0.00046 0.06331 -0.03638 0.02698 3.11311 D17 0.00777 -0.00050 0.00684 0.01365 0.02044 0.02821 D18 -1.04837 0.00087 0.06519 -0.03781 0.02743 -1.02094 D19 2.15645 -0.00009 0.00872 0.01222 0.02089 2.17734 D20 0.95314 0.00060 0.06408 -0.03930 0.02483 0.97797 D21 -2.12522 -0.00037 0.00761 0.01073 0.01829 -2.10693 D22 3.05820 0.00466 0.11420 0.04233 0.15648 -3.06851 D23 -0.02719 0.00114 0.06064 -0.03920 0.02152 -0.00568 D24 -0.03918 0.00242 0.03124 0.09059 0.12176 0.08258 D25 -3.12457 -0.00110 -0.02232 0.00907 -0.01320 -3.13778 D26 -3.13290 -0.00199 -0.01900 -0.04218 -0.06126 3.08903 D27 -0.09787 0.00232 0.06559 -0.01163 0.05388 -0.04399 D28 0.07433 -0.00293 -0.07763 0.00973 -0.06782 0.00651 D29 3.10936 0.00138 0.00696 0.04028 0.04731 -3.12651 Item Value Threshold Converged? Maximum Force 0.012623 0.000450 NO RMS Force 0.002168 0.000300 NO Maximum Displacement 0.203133 0.001800 NO RMS Displacement 0.045213 0.001200 NO Predicted change in Energy=-6.330373D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.655936 0.286437 0.107823 2 1 0 -2.040480 -0.597721 0.261095 3 1 0 -3.688226 -0.042931 0.087581 4 6 0 -2.419386 1.227916 1.308212 5 1 0 -1.390103 1.580010 1.278261 6 1 0 -2.513694 0.650225 2.224940 7 6 0 -2.273870 0.901430 -1.219504 8 1 0 -1.352006 1.458625 -1.221258 9 6 0 -3.336852 2.428287 1.419571 10 1 0 -3.152051 3.040155 2.286988 11 6 0 -4.336320 2.746878 0.622922 12 1 0 -4.954238 3.601729 0.825547 13 1 0 -4.588631 2.179007 -0.248987 14 6 0 -2.977759 0.807439 -2.322270 15 1 0 -2.622840 1.209961 -3.252268 16 1 0 -3.904696 0.264253 -2.363413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088125 0.000000 3 H 1.083751 1.747275 0.000000 4 C 1.543785 2.138452 2.171393 0.000000 5 H 2.155362 2.490006 3.055000 1.088251 0.000000 6 H 2.152849 2.374445 2.535408 1.087663 1.738723 7 C 1.511948 2.119929 2.144923 2.552865 2.735022 8 H 2.200163 2.626772 3.070124 2.755131 2.502755 9 C 2.602278 3.489896 2.829236 1.514938 2.128232 10 H 3.546526 4.309754 3.824956 2.186095 2.500802 11 C 3.023704 4.072855 2.913700 2.539981 3.235930 12 H 4.097374 5.142371 3.928221 3.506199 4.122542 13 H 2.728451 3.803088 2.420953 2.834620 3.594699 14 C 2.506066 3.086542 2.652409 3.697159 4.010155 15 H 3.484853 3.993817 3.722818 4.565051 4.709806 16 H 2.768918 3.332619 2.479637 4.076227 4.616946 6 7 8 9 10 6 H 0.000000 7 C 3.461909 0.000000 8 H 3.725495 1.077174 0.000000 9 C 2.118423 3.228922 3.442940 0.000000 10 H 2.474493 4.200099 4.248434 1.077472 0.000000 11 C 3.206927 3.324742 3.737209 1.317226 2.063400 12 H 4.077491 4.319516 4.664588 2.084650 2.387269 13 H 3.572514 2.816420 3.455431 2.100756 3.039162 14 C 4.573532 1.311635 2.068658 4.093589 5.124515 15 H 5.506816 2.085449 2.408704 4.880595 5.857732 16 H 4.810078 2.091439 3.040933 4.395050 5.467938 11 12 13 14 15 11 C 0.000000 12 H 1.074081 0.000000 13 H 1.070684 1.820008 0.000000 14 C 3.779057 4.650083 2.962197 0.000000 15 H 4.507242 5.271104 3.717940 1.073726 0.000000 16 H 3.907420 4.733894 2.933403 1.075154 1.824166 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 -0.464194 -0.934153 0.506041 2 1 0 -0.861207 -1.932105 0.680647 3 1 0 -0.408582 -0.439879 1.468911 4 6 0 0.949361 -1.097386 -0.092697 5 1 0 0.861111 -1.552753 -1.077148 6 1 0 1.504307 -1.805710 0.518305 7 6 0 -1.420006 -0.200620 -0.407381 8 1 0 -1.368476 -0.477627 -1.447052 9 6 0 1.782850 0.161589 -0.216449 10 1 0 2.770523 -0.005848 -0.613203 11 6 0 1.449966 1.380276 0.156478 12 1 0 2.142838 2.195727 0.063652 13 1 0 0.492677 1.620163 0.571708 14 6 0 -2.267320 0.723904 -0.023062 15 1 0 -2.968489 1.163757 -0.707005 16 1 0 -2.348645 1.032617 1.003602 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6700282 2.4064573 1.8699219 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 220.8936980703 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) = -231.688787592 A.U. after 11 cycles Convg = 0.3074D-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 0.000119135 0.000518092 0.000239305 2 1 -0.000137789 0.000281788 0.000109410 3 1 -0.000252659 -0.000036319 0.000013053 4 6 0.000949105 0.001130089 -0.000835702 5 1 -0.000000758 -0.000158119 0.000211695 6 1 -0.000187310 0.000266575 -0.000098875 7 6 0.000472345 0.004613330 0.006840377 8 1 0.000930681 -0.002005980 -0.000423967 9 6 -0.003376419 -0.002138745 0.000859412 10 1 0.001175018 0.000681918 -0.000987912 11 6 0.000090360 -0.001085099 0.001678533 12 1 0.000877420 0.000403557 -0.000398718 13 1 0.001008527 0.000151996 -0.000505095 14 6 0.000719703 -0.006191008 -0.007743306 15 1 -0.001891656 0.002631877 0.000626764 16 1 -0.000495702 0.000936049 0.000415026 ------------------------------------------------------------------- Cartesian Forces: Max 0.007743306 RMS 0.002110817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006717260 RMS 0.001108950 Search for a local minimum. Step number 18 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 11 13 14 12 15 17 18 16 DE= 3.42D-04 DEPred=-6.33D-05 R=-5.41D+00 Trust test=-5.41D+00 RLast= 1.72D-01 DXMaxT set to 6.31D-02 ITU= -1 -1 1 0 -1 -1 0 1 0 0 -1 -1 0 1 1 0 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.86876. Iteration 1 RMS(Cart)= 0.01329689 RMS(Int)= 0.00024905 Iteration 2 RMS(Cart)= 0.00035152 RMS(Int)= 0.00002370 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00002370 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05626 -0.00029 -0.00070 0.00000 -0.00070 2.05556 R2 2.04799 0.00025 0.00072 0.00000 0.00072 2.04872 R3 2.91733 -0.00043 -0.00166 0.00000 -0.00166 2.91567 R4 2.85717 0.00018 0.00082 0.00000 0.00082 2.85799 R5 2.05650 -0.00006 -0.00049 0.00000 -0.00049 2.05601 R6 2.05539 -0.00021 -0.00012 0.00000 -0.00012 2.05527 R7 2.86282 -0.00139 -0.00329 0.00000 -0.00329 2.85953 R8 2.03556 -0.00024 -0.00066 0.00000 -0.00066 2.03490 R9 2.47863 0.00672 0.00996 0.00000 0.00996 2.48859 R10 2.03613 -0.00021 -0.00057 0.00000 -0.00057 2.03555 R11 2.48920 -0.00210 -0.00109 0.00000 -0.00109 2.48810 R12 2.02972 -0.00026 -0.00040 0.00000 -0.00040 2.02932 R13 2.02330 0.00009 0.00027 0.00000 0.00027 2.02357 R14 2.02905 -0.00018 -0.00046 0.00000 -0.00046 2.02859 R15 2.03175 -0.00006 -0.00026 0.00000 -0.00026 2.03149 A1 1.86966 0.00007 -0.00088 0.00000 -0.00088 1.86879 A2 1.87480 -0.00024 -0.00011 0.00000 -0.00011 1.87469 A3 1.88729 0.00000 0.00056 0.00000 0.00056 1.88785 A4 1.92391 -0.00004 -0.00028 0.00000 -0.00028 1.92362 A5 1.92615 -0.00006 0.00001 0.00000 0.00001 1.92616 A6 1.97777 0.00026 0.00063 0.00000 0.00063 1.97840 A7 1.89741 0.00034 0.00308 0.00000 0.00308 1.90048 A8 1.89459 0.00047 0.00078 0.00000 0.00078 1.89537 A9 2.03485 -0.00116 -0.00575 0.00000 -0.00575 2.02911 A10 1.85152 -0.00018 -0.00004 0.00000 -0.00004 1.85148 A11 1.89490 0.00053 0.00193 0.00000 0.00193 1.89683 A12 1.88218 0.00007 0.00041 0.00000 0.00041 1.88260 A13 2.01318 -0.00039 -0.00003 0.00000 0.00003 2.01321 A14 2.18137 0.00053 0.00062 0.00000 0.00067 2.18204 A15 2.08860 -0.00013 -0.00145 0.00000 -0.00140 2.08720 A16 1.98806 0.00024 0.00218 0.00000 0.00224 1.99030 A17 2.22271 -0.00085 -0.00450 0.00000 -0.00445 2.21826 A18 2.07108 0.00066 0.00347 0.00000 0.00353 2.07461 A19 2.11171 0.00008 0.00136 0.00000 0.00136 2.11308 A20 2.14485 -0.00060 -0.00283 0.00000 -0.00283 2.14202 A21 2.02660 0.00054 0.00147 0.00000 0.00147 2.02807 A22 2.12229 0.00080 0.00260 0.00000 0.00269 2.12498 A23 2.13063 -0.00042 -0.00069 0.00000 -0.00060 2.13003 A24 2.02777 -0.00014 0.00024 0.00000 0.00032 2.02809 D1 1.15596 0.00007 0.00713 0.00000 0.00713 1.16309 D2 -0.85074 -0.00014 0.00513 0.00000 0.00513 -0.84561 D3 -2.97939 0.00021 0.00802 0.00000 0.00802 -2.97138 D4 -3.09581 0.00000 0.00587 0.00000 0.00587 -3.08994 D5 1.18068 -0.00022 0.00387 0.00000 0.00387 1.18455 D6 -0.94797 0.00014 0.00676 0.00000 0.00676 -0.94122 D7 -0.92744 0.00007 0.00613 0.00000 0.00613 -0.92130 D8 -2.93414 -0.00014 0.00413 0.00000 0.00413 -2.93000 D9 1.22040 0.00021 0.00702 0.00000 0.00702 1.22742 D10 -1.33965 0.00047 0.00809 0.00000 0.00809 -1.33156 D11 1.81107 -0.00042 -0.04258 0.00000 -0.04258 1.76849 D12 2.90372 0.00042 0.00881 0.00000 0.00881 2.91253 D13 -0.22874 -0.00047 -0.04186 0.00000 -0.04186 -0.27060 D14 0.73657 0.00033 0.00871 0.00000 0.00871 0.74528 D15 -2.39590 -0.00056 -0.04196 0.00000 -0.04196 -2.43786 D16 3.11311 0.00057 0.03977 0.00000 0.03977 -3.13030 D17 0.02821 -0.00055 -0.01093 0.00000 -0.01093 0.01728 D18 -1.02094 0.00061 0.04126 0.00000 0.04126 -0.97968 D19 2.17734 -0.00051 -0.00944 0.00000 -0.00944 2.16790 D20 0.97797 0.00070 0.04241 0.00000 0.04241 1.02038 D21 -2.10693 -0.00042 -0.00829 0.00000 -0.00830 -2.11523 D22 -3.06851 -0.00236 -0.02192 0.00000 -0.02192 -3.09043 D23 -0.00568 0.00144 0.04185 0.00000 0.04185 0.03618 D24 0.08258 -0.00329 -0.07459 0.00000 -0.07459 0.00799 D25 -3.13778 0.00051 -0.01081 0.00000 -0.01082 3.13459 D26 3.08903 0.00143 0.03425 0.00000 0.03424 3.12327 D27 -0.04399 -0.00026 0.01867 0.00000 0.01867 -0.02532 D28 0.00651 0.00028 -0.01858 0.00000 -0.01858 -0.01207 D29 -3.12651 -0.00141 -0.03416 0.00000 -0.03415 3.12252 Item Value Threshold Converged? Maximum Force 0.006717 0.000450 NO RMS Force 0.001109 0.000300 NO Maximum Displacement 0.031432 0.001800 NO RMS Displacement 0.013280 0.001200 NO Predicted change in Energy=-8.929331D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.662761 0.294212 0.108778 2 1 0 -2.050798 -0.592975 0.255781 3 1 0 -3.696522 -0.031832 0.089254 4 6 0 -2.420579 1.226987 1.313699 5 1 0 -1.392790 1.582556 1.282897 6 1 0 -2.510372 0.643819 2.227332 7 6 0 -2.281835 0.915496 -1.216438 8 1 0 -1.354241 1.462405 -1.219526 9 6 0 -3.343022 2.420633 1.432339 10 1 0 -3.135418 3.053089 2.279211 11 6 0 -4.338210 2.737981 0.630809 12 1 0 -4.944866 3.604361 0.816679 13 1 0 -4.588017 2.163364 -0.237567 14 6 0 -2.968001 0.792711 -2.333728 15 1 0 -2.624579 1.218691 -3.257291 16 1 0 -3.895077 0.250200 -2.376989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087755 0.000000 3 H 1.084134 1.746718 0.000000 4 C 1.542905 2.137332 2.170696 0.000000 5 H 2.156668 2.494169 3.055849 1.087993 0.000000 6 H 2.152607 2.372315 2.536697 1.087600 1.738440 7 C 1.512381 2.120447 2.145601 2.553012 2.735333 8 H 2.200294 2.624178 3.071145 2.758574 2.505603 9 C 2.595425 3.483671 2.818407 1.513197 2.127935 10 H 3.541975 4.308648 3.824590 2.185831 2.488345 11 C 3.008597 4.058099 2.894289 2.535104 3.230437 12 H 4.082428 5.129120 3.912724 3.502994 4.113673 13 H 2.705604 3.778661 2.391748 2.825069 3.585892 14 C 2.511475 3.076840 2.661100 3.713756 4.023073 15 H 3.490923 3.994125 3.729911 4.575548 4.718370 16 H 2.774811 3.323220 2.490245 4.092607 4.629404 6 7 8 9 10 6 H 0.000000 7 C 3.462021 0.000000 8 H 3.726601 1.076824 0.000000 9 C 2.117164 3.226077 3.450484 0.000000 10 H 2.489569 4.185388 4.236040 1.077169 0.000000 11 C 3.205525 3.310960 3.735627 1.316647 2.064759 12 H 4.084301 4.295963 4.650452 2.084744 2.391026 13 H 3.563895 2.798900 3.451506 2.098758 3.039050 14 C 4.586377 1.316903 2.072235 4.119955 5.139702 15 H 5.515851 2.091526 2.413637 4.894227 5.854813 16 H 4.824118 2.095721 3.043848 4.418882 5.487574 11 12 13 14 15 11 C 0.000000 12 H 1.073869 0.000000 13 H 1.070825 1.820782 0.000000 14 C 3.801319 4.662450 2.982789 0.000000 15 H 4.512439 5.260456 3.723739 1.073484 0.000000 16 H 3.928393 4.748891 2.952539 1.075016 1.824026 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 -0.454517 -0.926618 0.505563 2 1 0 -0.852180 -1.922951 0.685543 3 1 0 -0.397755 -0.428156 1.466636 4 6 0 0.957924 -1.094302 -0.092307 5 1 0 0.871840 -1.548019 -1.077426 6 1 0 1.511261 -1.803692 0.518803 7 6 0 -1.410459 -0.195794 -0.410607 8 1 0 -1.365854 -0.483180 -1.447415 9 6 0 1.789098 0.164734 -0.209543 10 1 0 2.763576 0.008534 -0.641152 11 6 0 1.444700 1.380893 0.159114 12 1 0 2.121399 2.206953 0.045554 13 1 0 0.486271 1.609102 0.578638 14 6 0 -2.291264 0.702878 -0.022270 15 1 0 -2.977125 1.156630 -0.712249 16 1 0 -2.374320 1.014031 1.003374 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7119533 2.3921503 1.8664586 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 220.8622850690 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) = -231.689137812 A.U. after 10 cycles Convg = 0.8053D-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 -0.000316221 0.000375622 0.000017480 2 1 0.000105798 0.000104240 -0.000132013 3 1 0.000048612 0.000003909 0.000060283 4 6 -0.000302772 -0.000068864 0.000232070 5 1 -0.000033269 0.000050736 -0.000012677 6 1 0.000041738 -0.000057139 -0.000080683 7 6 -0.000286517 -0.000826623 -0.000616347 8 1 -0.000061135 0.000039832 0.000068292 9 6 -0.000092084 0.000881734 -0.001350877 10 1 -0.000225110 -0.000201663 0.000153796 11 6 -0.000208011 -0.000670599 0.001219001 12 1 0.000392438 0.000104844 -0.000073243 13 1 0.000357212 0.000080298 -0.000103634 14 6 0.001021971 -0.000507318 -0.000002352 15 1 -0.000382561 0.000602545 0.000307430 16 1 -0.000060087 0.000088448 0.000313473 ------------------------------------------------------------------- Cartesian Forces: Max 0.001350877 RMS 0.000424340 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001160814 RMS 0.000248681 Search for a local minimum. Step number 19 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 8 11 13 14 12 15 17 18 16 19 ITU= 0 -1 -1 1 0 -1 -1 0 1 0 0 -1 -1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00182 0.00238 0.00256 0.02073 0.02418 Eigenvalues --- 0.03175 0.03406 0.03795 0.04025 0.04961 Eigenvalues --- 0.05195 0.05261 0.05327 0.09449 0.09842 Eigenvalues --- 0.12868 0.13104 0.14025 0.15660 0.15958 Eigenvalues --- 0.16025 0.16206 0.17166 0.19858 0.22014 Eigenvalues --- 0.22245 0.24467 0.27307 0.27650 0.28766 Eigenvalues --- 0.36760 0.36895 0.37096 0.37185 0.37215 Eigenvalues --- 0.37228 0.37231 0.37241 0.37260 0.37376 Eigenvalues --- 0.67857 0.74310 RFO step: Lambda=-4.47682374D-05 EMin= 1.81832313D-03 Quartic linear search produced a step of -0.00012. Iteration 1 RMS(Cart)= 0.00909329 RMS(Int)= 0.00004466 Iteration 2 RMS(Cart)= 0.00004995 RMS(Int)= 0.00000808 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000808 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05556 -0.00004 0.00000 0.00003 0.00003 2.05559 R2 2.04872 -0.00005 0.00000 -0.00022 -0.00022 2.04850 R3 2.91567 0.00005 0.00000 0.00048 0.00048 2.91615 R4 2.85799 -0.00025 0.00000 -0.00076 -0.00076 2.85723 R5 2.05601 -0.00001 0.00000 0.00002 0.00002 2.05603 R6 2.05527 -0.00004 0.00000 -0.00017 -0.00017 2.05509 R7 2.85953 0.00000 0.00000 0.00043 0.00043 2.85996 R8 2.03490 -0.00003 0.00000 0.00005 0.00005 2.03495 R9 2.48859 -0.00084 0.00000 -0.00043 -0.00043 2.48816 R10 2.03555 -0.00004 0.00000 0.00002 0.00002 2.03557 R11 2.48810 -0.00116 0.00000 -0.00152 -0.00152 2.48659 R12 2.02932 -0.00015 0.00000 -0.00034 -0.00034 2.02897 R13 2.02357 -0.00004 0.00000 -0.00011 -0.00011 2.02346 R14 2.02859 -0.00015 0.00000 -0.00036 -0.00037 2.02823 R15 2.03149 -0.00001 0.00000 0.00008 0.00008 2.03157 A1 1.86879 0.00004 0.00000 0.00061 0.00061 1.86940 A2 1.87469 0.00005 0.00000 -0.00051 -0.00051 1.87418 A3 1.88785 -0.00013 0.00000 -0.00035 -0.00035 1.88750 A4 1.92362 -0.00006 0.00000 0.00005 0.00005 1.92367 A5 1.92616 0.00005 0.00000 0.00069 0.00069 1.92686 A6 1.97840 0.00005 0.00000 -0.00048 -0.00048 1.97792 A7 1.90048 -0.00001 0.00000 -0.00043 -0.00043 1.90006 A8 1.89537 -0.00016 0.00000 -0.00098 -0.00098 1.89439 A9 2.02911 0.00022 0.00000 0.00205 0.00205 2.03116 A10 1.85148 0.00004 0.00000 -0.00003 -0.00003 1.85145 A11 1.89683 -0.00015 0.00000 -0.00090 -0.00090 1.89593 A12 1.88260 0.00005 0.00000 0.00013 0.00014 1.88273 A13 2.01321 -0.00008 0.00000 -0.00059 -0.00061 2.01260 A14 2.18204 0.00008 0.00000 0.00092 0.00090 2.18294 A15 2.08720 0.00001 0.00000 0.00001 -0.00001 2.08720 A16 1.99030 -0.00005 0.00000 -0.00075 -0.00076 1.98954 A17 2.21826 0.00012 0.00000 0.00129 0.00128 2.21954 A18 2.07461 -0.00007 0.00000 -0.00058 -0.00059 2.07402 A19 2.11308 -0.00011 0.00000 -0.00060 -0.00062 2.11246 A20 2.14202 -0.00015 0.00000 -0.00067 -0.00069 2.14133 A21 2.02807 0.00025 0.00000 0.00119 0.00117 2.02924 A22 2.12498 0.00013 0.00000 0.00092 0.00090 2.12587 A23 2.13003 -0.00035 0.00000 -0.00210 -0.00213 2.12790 A24 2.02809 0.00023 0.00000 0.00135 0.00132 2.02941 D1 1.16309 -0.00007 0.00000 -0.00532 -0.00532 1.15776 D2 -0.84561 -0.00003 0.00000 -0.00453 -0.00453 -0.85015 D3 -2.97138 -0.00012 0.00000 -0.00538 -0.00538 -2.97676 D4 -3.08994 -0.00002 0.00000 -0.00486 -0.00486 -3.09479 D5 1.18455 0.00002 0.00000 -0.00407 -0.00407 1.18048 D6 -0.94122 -0.00007 0.00000 -0.00491 -0.00491 -0.94613 D7 -0.92130 0.00003 0.00000 -0.00426 -0.00426 -0.92556 D8 -2.93000 0.00008 0.00000 -0.00347 -0.00347 -2.93347 D9 1.22742 -0.00002 0.00000 -0.00431 -0.00431 1.22311 D10 -1.33156 -0.00013 0.00000 0.00464 0.00464 -1.32692 D11 1.76849 0.00015 0.00000 0.01392 0.01392 1.78241 D12 2.91253 -0.00013 0.00000 0.00373 0.00373 2.91626 D13 -0.27060 0.00015 0.00000 0.01301 0.01301 -0.25759 D14 0.74528 -0.00012 0.00000 0.00347 0.00347 0.74875 D15 -2.43786 0.00015 0.00000 0.01276 0.01276 -2.42510 D16 -3.13030 -0.00014 0.00000 -0.01191 -0.01190 3.14098 D17 0.01728 0.00006 0.00000 -0.00337 -0.00337 0.01391 D18 -0.97968 -0.00012 0.00000 -0.01172 -0.01172 -0.99140 D19 2.16790 0.00009 0.00000 -0.00318 -0.00318 2.16472 D20 1.02038 -0.00012 0.00000 -0.01214 -0.01214 1.00824 D21 -2.11523 0.00008 0.00000 -0.00361 -0.00361 -2.11883 D22 -3.09043 -0.00080 0.00000 -0.01861 -0.01861 -3.10904 D23 0.03618 0.00000 0.00000 -0.00404 -0.00404 0.03213 D24 0.00799 -0.00051 0.00000 -0.00897 -0.00897 -0.00098 D25 3.13459 0.00029 0.00000 0.00559 0.00559 3.14019 D26 3.12327 0.00019 0.00000 0.00175 0.00175 3.12503 D27 -0.02532 -0.00038 0.00000 -0.01062 -0.01062 -0.03593 D28 -0.01207 0.00040 0.00000 0.01065 0.01065 -0.00142 D29 3.12252 -0.00017 0.00000 -0.00172 -0.00172 3.12080 Item Value Threshold Converged? Maximum Force 0.001161 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.027696 0.001800 NO RMS Displacement 0.009095 0.001200 NO Predicted change in Energy=-2.243751D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.658713 0.289627 0.110384 2 1 0 -2.041430 -0.593552 0.259374 3 1 0 -3.690606 -0.041956 0.091821 4 6 0 -2.421132 1.226448 1.313406 5 1 0 -1.393728 1.583267 1.283907 6 1 0 -2.511862 0.644822 2.227819 7 6 0 -2.280594 0.910193 -1.215516 8 1 0 -1.353914 1.458697 -1.219579 9 6 0 -3.344340 2.420123 1.428662 10 1 0 -3.145092 3.047196 2.281535 11 6 0 -4.335884 2.738865 0.624489 12 1 0 -4.941204 3.606267 0.808890 13 1 0 -4.576447 2.170427 -0.250469 14 6 0 -2.972151 0.793965 -2.329913 15 1 0 -2.639054 1.233347 -3.250751 16 1 0 -3.900934 0.253963 -2.368818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087769 0.000000 3 H 1.084018 1.747030 0.000000 4 C 1.543159 2.137185 2.170871 0.000000 5 H 2.156582 2.491531 3.055825 1.088003 0.000000 6 H 2.152037 2.372690 2.534480 1.087508 1.738354 7 C 1.511981 2.119846 2.145659 2.552492 2.736179 8 H 2.199551 2.621393 3.071133 2.758424 2.506899 9 C 2.597491 3.485262 2.822920 1.513426 2.127480 10 H 3.543254 4.308393 3.825610 2.185524 2.491110 11 C 3.012636 4.062368 2.903977 2.535406 3.229012 12 H 4.086291 5.133141 3.922717 3.502690 4.111296 13 H 2.710226 3.784948 2.407595 2.825276 3.581727 14 C 2.511503 3.081534 2.660777 3.710045 4.021705 15 H 3.491163 4.001961 3.728934 4.569361 4.715548 16 H 2.773234 3.329179 2.487278 4.085868 4.625530 6 7 8 9 10 6 H 0.000000 7 C 3.461281 0.000000 8 H 3.726632 1.076852 0.000000 9 C 2.117396 3.225387 3.449539 0.000000 10 H 2.485008 4.188497 4.241397 1.077178 0.000000 11 C 3.206671 3.309664 3.732501 1.315845 2.063699 12 H 4.084754 4.294867 4.647084 2.083513 2.388987 13 H 3.568178 2.791137 3.439543 2.097598 3.037852 14 C 4.583343 1.316678 2.072053 4.112153 5.135407 15 H 5.511558 2.091674 2.414131 4.878808 5.843997 16 H 4.817818 2.094336 3.042934 4.407142 5.477155 11 12 13 14 15 11 C 0.000000 12 H 1.073686 0.000000 13 H 1.070768 1.821243 0.000000 14 C 3.790896 4.651698 2.965215 0.000000 15 H 4.490356 5.235583 3.692330 1.073291 0.000000 16 H 3.914563 4.734758 2.935397 1.075060 1.824648 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 -0.456007 -0.933286 0.502920 2 1 0 -0.851834 -1.931937 0.673972 3 1 0 -0.401940 -0.442100 1.467755 4 6 0 0.958031 -1.093798 -0.093799 5 1 0 0.874416 -1.544740 -1.080414 6 1 0 1.512108 -1.803698 0.515884 7 6 0 -1.411164 -0.198157 -0.409959 8 1 0 -1.365690 -0.481087 -1.447982 9 6 0 1.787042 0.167278 -0.207326 10 1 0 2.766420 0.011239 -0.627781 11 6 0 1.440350 1.382345 0.159913 12 1 0 2.116375 2.208814 0.047029 13 1 0 0.476723 1.610571 0.567195 14 6 0 -2.285373 0.706024 -0.020273 15 1 0 -2.959896 1.175161 -0.710840 16 1 0 -2.363951 1.015345 1.006323 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6943437 2.4007118 1.8687075 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 220.9144293368 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) = -231.689159157 A.U. after 10 cycles Convg = 0.3581D-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 -0.000052386 0.000085053 -0.000062312 2 1 0.000007907 0.000031615 0.000018567 3 1 -0.000045305 0.000043824 0.000007930 4 6 -0.000056627 0.000114126 0.000059195 5 1 0.000021467 -0.000002784 0.000005303 6 1 0.000001477 -0.000009458 -0.000013589 7 6 -0.000199864 -0.000048805 -0.000440636 8 1 0.000000000 -0.000036245 0.000032091 9 6 0.000041789 -0.000060236 -0.000062860 10 1 0.000037803 -0.000060920 0.000022923 11 6 -0.000084493 -0.000012013 -0.000081533 12 1 0.000035634 0.000004341 0.000042779 13 1 0.000045989 -0.000062937 0.000056700 14 6 0.000207629 0.000042761 0.000317731 15 1 0.000008915 0.000006286 0.000062920 16 1 0.000030065 -0.000034611 0.000034790 ------------------------------------------------------------------- Cartesian Forces: Max 0.000440636 RMS 0.000099295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000482417 RMS 0.000073932 Search for a local minimum. Step number 20 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 8 11 13 14 12 15 17 18 16 19 20 DE= -2.13D-05 DEPred=-2.24D-05 R= 9.51D-01 SS= 1.41D+00 RLast= 4.42D-02 DXNew= 1.0607D-01 1.3268D-01 Trust test= 9.51D-01 RLast= 4.42D-02 DXMaxT set to 1.06D-01 ITU= 1 0 -1 -1 1 0 -1 -1 0 1 0 0 -1 -1 0 1 1 0 1 0 Eigenvalues --- 0.00188 0.00237 0.00301 0.02052 0.02380 Eigenvalues --- 0.03095 0.03336 0.03856 0.04012 0.04949 Eigenvalues --- 0.05207 0.05279 0.05344 0.09456 0.09872 Eigenvalues --- 0.12849 0.13132 0.14172 0.15582 0.15898 Eigenvalues --- 0.16028 0.16186 0.17138 0.20118 0.22031 Eigenvalues --- 0.22311 0.24429 0.27630 0.27773 0.28782 Eigenvalues --- 0.36754 0.36898 0.37092 0.37177 0.37208 Eigenvalues --- 0.37227 0.37231 0.37240 0.37262 0.37364 Eigenvalues --- 0.66087 0.73178 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 RFO step: Lambda=-8.46655904D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.95529 0.04471 Iteration 1 RMS(Cart)= 0.00887953 RMS(Int)= 0.00002713 Iteration 2 RMS(Cart)= 0.00004455 RMS(Int)= 0.00000037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05559 -0.00002 0.00000 -0.00010 -0.00011 2.05548 R2 2.04850 0.00003 0.00001 0.00009 0.00010 2.04860 R3 2.91615 -0.00003 -0.00002 -0.00024 -0.00026 2.91589 R4 2.85723 -0.00002 0.00003 0.00005 0.00008 2.85731 R5 2.05603 0.00002 0.00000 0.00004 0.00004 2.05607 R6 2.05509 -0.00001 0.00001 -0.00009 -0.00008 2.05501 R7 2.85996 -0.00020 -0.00002 -0.00083 -0.00085 2.85911 R8 2.03495 -0.00002 0.00000 -0.00016 -0.00017 2.03479 R9 2.48816 -0.00048 0.00002 -0.00173 -0.00171 2.48645 R10 2.03557 -0.00001 0.00000 -0.00011 -0.00011 2.03546 R11 2.48659 -0.00003 0.00007 -0.00013 -0.00006 2.48653 R12 2.02897 -0.00001 0.00002 -0.00006 -0.00005 2.02893 R13 2.02346 -0.00002 0.00000 -0.00012 -0.00012 2.02334 R14 2.02823 -0.00005 0.00002 -0.00014 -0.00012 2.02811 R15 2.03157 -0.00001 0.00000 -0.00014 -0.00015 2.03142 A1 1.86940 0.00004 -0.00003 0.00040 0.00038 1.86977 A2 1.87418 -0.00005 0.00002 -0.00059 -0.00057 1.87361 A3 1.88750 -0.00004 0.00002 -0.00032 -0.00031 1.88719 A4 1.92367 -0.00004 0.00000 -0.00015 -0.00015 1.92352 A5 1.92686 0.00000 -0.00003 0.00042 0.00039 1.92725 A6 1.97792 0.00010 0.00002 0.00022 0.00024 1.97816 A7 1.90006 0.00001 0.00002 0.00024 0.00026 1.90031 A8 1.89439 0.00003 0.00004 -0.00009 -0.00005 1.89434 A9 2.03116 -0.00009 -0.00009 -0.00063 -0.00072 2.03043 A10 1.85145 -0.00001 0.00000 -0.00009 -0.00009 1.85136 A11 1.89593 0.00006 0.00004 0.00060 0.00064 1.89657 A12 1.88273 0.00001 -0.00001 0.00001 0.00000 1.88274 A13 2.01260 -0.00003 0.00003 -0.00059 -0.00056 2.01204 A14 2.18294 -0.00002 -0.00004 -0.00001 -0.00005 2.18289 A15 2.08720 0.00005 0.00000 0.00066 0.00066 2.08786 A16 1.98954 -0.00004 0.00003 -0.00054 -0.00051 1.98903 A17 2.21954 -0.00007 -0.00006 -0.00059 -0.00065 2.21888 A18 2.07402 0.00011 0.00003 0.00111 0.00113 2.07516 A19 2.11246 -0.00002 0.00003 -0.00011 -0.00008 2.11238 A20 2.14133 -0.00008 0.00003 -0.00048 -0.00045 2.14088 A21 2.02924 0.00010 -0.00005 0.00057 0.00052 2.02976 A22 2.12587 -0.00002 -0.00004 -0.00001 -0.00005 2.12582 A23 2.12790 -0.00003 0.00010 -0.00011 -0.00002 2.12789 A24 2.02941 0.00006 -0.00006 0.00012 0.00007 2.02948 D1 1.15776 0.00001 0.00024 0.00776 0.00799 1.16576 D2 -0.85015 0.00000 0.00020 0.00779 0.00799 -0.84216 D3 -2.97676 0.00004 0.00024 0.00829 0.00853 -2.96823 D4 -3.09479 0.00000 0.00022 0.00782 0.00804 -3.08675 D5 1.18048 0.00000 0.00018 0.00786 0.00804 1.18852 D6 -0.94613 0.00003 0.00022 0.00836 0.00858 -0.93755 D7 -0.92556 0.00004 0.00019 0.00843 0.00862 -0.91694 D8 -2.93347 0.00003 0.00015 0.00846 0.00861 -2.92485 D9 1.22311 0.00006 0.00019 0.00896 0.00915 1.23226 D10 -1.32692 0.00001 -0.00021 -0.00408 -0.00428 -1.33120 D11 1.78241 0.00000 -0.00062 -0.00172 -0.00235 1.78007 D12 2.91626 -0.00001 -0.00017 -0.00461 -0.00477 2.91148 D13 -0.25759 -0.00002 -0.00058 -0.00226 -0.00284 -0.26043 D14 0.74875 -0.00002 -0.00016 -0.00490 -0.00505 0.74370 D15 -2.42510 -0.00003 -0.00057 -0.00255 -0.00312 -2.42822 D16 3.14098 0.00000 0.00053 0.00636 0.00690 -3.13531 D17 0.01391 0.00003 0.00015 0.00871 0.00886 0.02277 D18 -0.99140 0.00000 0.00052 0.00671 0.00723 -0.98417 D19 2.16472 0.00003 0.00014 0.00906 0.00920 2.17391 D20 1.00824 0.00002 0.00054 0.00691 0.00746 1.01569 D21 -2.11883 0.00005 0.00016 0.00926 0.00942 -2.10941 D22 -3.10904 -0.00001 0.00083 -0.00355 -0.00272 -3.11175 D23 0.03213 -0.00003 0.00018 -0.00346 -0.00328 0.02885 D24 -0.00098 -0.00002 0.00040 -0.00112 -0.00072 -0.00170 D25 3.14019 -0.00004 -0.00025 -0.00103 -0.00128 3.13890 D26 3.12503 -0.00001 -0.00008 0.00036 0.00028 3.12531 D27 -0.03593 0.00002 0.00047 -0.00117 -0.00070 -0.03663 D28 -0.00142 0.00002 -0.00048 0.00282 0.00235 0.00093 D29 3.12080 0.00005 0.00008 0.00129 0.00137 3.12217 Item Value Threshold Converged? Maximum Force 0.000482 0.000450 NO RMS Force 0.000074 0.000300 YES Maximum Displacement 0.025880 0.001800 NO RMS Displacement 0.008879 0.001200 NO Predicted change in Energy=-2.499139D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.662907 0.292366 0.108787 2 1 0 -2.052192 -0.594855 0.260400 3 1 0 -3.697264 -0.031553 0.088982 4 6 0 -2.420508 1.228787 1.310983 5 1 0 -1.392831 1.584627 1.278478 6 1 0 -2.508997 0.647202 2.225592 7 6 0 -2.277304 0.907942 -1.217335 8 1 0 -1.348747 1.453103 -1.218587 9 6 0 -3.342736 2.422413 1.428663 10 1 0 -3.135979 3.053031 2.277049 11 6 0 -4.342288 2.735470 0.632260 12 1 0 -4.946247 3.603689 0.817137 13 1 0 -4.590142 2.161573 -0.237005 14 6 0 -2.965393 0.792712 -2.332910 15 1 0 -2.628309 1.230315 -3.253070 16 1 0 -3.895241 0.254877 -2.374182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087713 0.000000 3 H 1.084072 1.747271 0.000000 4 C 1.543022 2.136599 2.170680 0.000000 5 H 2.156666 2.494271 3.055708 1.088025 0.000000 6 H 2.151850 2.369253 2.537280 1.087465 1.738280 7 C 1.512026 2.119617 2.146019 2.552614 2.732998 8 H 2.199147 2.622283 3.070744 2.756394 2.500915 9 C 2.596410 3.483425 2.818223 1.512976 2.127574 10 H 3.542094 4.306802 3.823262 2.184731 2.488356 11 C 3.010500 4.058804 2.892684 2.534561 3.231305 12 H 4.084148 5.129647 3.912179 3.501914 4.112932 13 H 2.706981 3.779749 2.390251 2.823769 3.585018 14 C 2.510723 3.079697 2.660941 3.710124 4.017737 15 H 3.490420 4.000953 3.728845 4.568782 4.710295 16 H 2.772217 3.325642 2.487651 4.087025 4.623009 6 7 8 9 10 6 H 0.000000 7 C 3.460550 0.000000 8 H 3.722636 1.076764 0.000000 9 C 2.116977 3.229562 3.453040 0.000000 10 H 2.486718 4.189206 4.239509 1.077120 0.000000 11 C 3.203206 3.320394 3.745850 1.315814 2.064305 12 H 4.082247 4.304576 4.659527 2.083416 2.389903 13 H 3.562144 2.807464 3.460069 2.097262 3.038051 14 C 4.583602 1.315771 2.071564 4.116764 5.137107 15 H 5.510898 2.090777 2.413719 4.883659 5.844847 16 H 4.820115 2.093444 3.042330 4.411927 5.480884 11 12 13 14 15 11 C 0.000000 12 H 1.073661 0.000000 13 H 1.070706 1.821462 0.000000 14 C 3.802945 4.663494 2.984361 0.000000 15 H 4.505442 5.250936 3.716541 1.073227 0.000000 16 H 3.923249 4.743803 2.947185 1.074982 1.824565 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 -0.456553 -0.925136 0.508258 2 1 0 -0.852520 -1.921482 0.691622 3 1 0 -0.397129 -0.423628 1.467513 4 6 0 0.954343 -1.094193 -0.093166 5 1 0 0.865204 -1.548109 -1.077956 6 1 0 1.507383 -1.804534 0.516870 7 6 0 -1.415363 -0.199150 -0.408176 8 1 0 -1.371457 -0.490710 -1.443785 9 6 0 1.787918 0.162744 -0.212999 10 1 0 2.762425 0.002080 -0.642778 11 6 0 1.450419 1.378325 0.160931 12 1 0 2.128640 2.202174 0.042450 13 1 0 0.491952 1.609256 0.578571 14 6 0 -2.288289 0.707358 -0.024127 15 1 0 -2.963787 1.171357 -0.717109 16 1 0 -2.365568 1.023905 1.000281 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7096090 2.3918007 1.8665291 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 220.8858379720 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) = -231.689157201 A.U. after 9 cycles Convg = 0.8200D-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 0.000154446 -0.000198336 -0.000025270 2 1 -0.000026288 -0.000060151 0.000000354 3 1 0.000070513 -0.000049415 -0.000017193 4 6 0.000013644 -0.000025374 -0.000005992 5 1 -0.000029444 0.000001052 -0.000002912 6 1 -0.000005988 -0.000016581 0.000045991 7 6 0.000106376 0.000281896 0.000736607 8 1 0.000050365 0.000007392 -0.000023244 9 6 0.000003391 -0.000046932 0.000025178 10 1 -0.000037096 0.000091316 -0.000030654 11 6 0.000109181 0.000184312 -0.000011990 12 1 -0.000049876 -0.000054023 0.000026375 13 1 -0.000000072 -0.000045188 -0.000079881 14 6 -0.000311083 -0.000049118 -0.000631810 15 1 0.000034224 -0.000057468 -0.000025175 16 1 -0.000082294 0.000036618 0.000019615 ------------------------------------------------------------------- Cartesian Forces: Max 0.000736607 RMS 0.000164732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000734343 RMS 0.000110716 Search for a local minimum. Step number 21 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 8 11 13 14 12 15 17 18 16 19 20 21 DE= 1.96D-06 DEPred=-2.50D-06 R=-7.83D-01 Trust test=-7.83D-01 RLast= 3.42D-02 DXMaxT set to 5.30D-02 ITU= -1 1 0 -1 -1 1 0 -1 -1 0 1 0 0 -1 -1 0 1 1 0 1 ITU= 0 Eigenvalues --- 0.00183 0.00235 0.00573 0.01995 0.02292 Eigenvalues --- 0.03110 0.03407 0.03891 0.04429 0.04918 Eigenvalues --- 0.05107 0.05213 0.05311 0.09442 0.09872 Eigenvalues --- 0.12825 0.13148 0.14538 0.15255 0.15831 Eigenvalues --- 0.16027 0.16182 0.17026 0.20160 0.22020 Eigenvalues --- 0.22954 0.25209 0.27544 0.27988 0.28893 Eigenvalues --- 0.36749 0.36955 0.37083 0.37199 0.37208 Eigenvalues --- 0.37228 0.37239 0.37262 0.37310 0.37450 Eigenvalues --- 0.68749 0.74064 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 RFO step: Lambda=-1.62129872D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.35647 0.62231 0.02123 Iteration 1 RMS(Cart)= 0.00581598 RMS(Int)= 0.00000957 Iteration 2 RMS(Cart)= 0.00001661 RMS(Int)= 0.00000023 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05548 0.00003 0.00007 -0.00002 0.00005 2.05553 R2 2.04860 -0.00005 -0.00006 0.00003 -0.00003 2.04857 R3 2.91589 0.00003 0.00016 -0.00003 0.00012 2.91601 R4 2.85731 -0.00003 -0.00004 -0.00010 -0.00014 2.85717 R5 2.05607 -0.00003 -0.00003 0.00000 -0.00002 2.05605 R6 2.05501 0.00005 0.00005 0.00003 0.00008 2.05510 R7 2.85911 0.00008 0.00054 -0.00040 0.00014 2.85925 R8 2.03479 0.00005 0.00011 0.00000 0.00010 2.03489 R9 2.48645 0.00073 0.00111 -0.00020 0.00092 2.48736 R10 2.03546 0.00002 0.00007 0.00000 0.00007 2.03553 R11 2.48653 0.00001 0.00007 0.00015 0.00022 2.48675 R12 2.02893 -0.00001 0.00004 -0.00005 -0.00001 2.02891 R13 2.02334 0.00009 0.00008 0.00005 0.00013 2.02347 R14 2.02811 0.00001 0.00009 -0.00010 -0.00002 2.02809 R15 2.03142 0.00005 0.00009 0.00003 0.00012 2.03154 A1 1.86977 -0.00007 -0.00026 0.00005 -0.00020 1.86957 A2 1.87361 0.00010 0.00038 0.00006 0.00044 1.87406 A3 1.88719 0.00013 0.00021 0.00013 0.00034 1.88753 A4 1.92352 0.00008 0.00010 -0.00014 -0.00004 1.92348 A5 1.92725 0.00000 -0.00027 -0.00007 -0.00034 1.92691 A6 1.97816 -0.00023 -0.00014 -0.00002 -0.00017 1.97799 A7 1.90031 0.00008 -0.00016 0.00011 -0.00005 1.90026 A8 1.89434 0.00003 0.00005 0.00010 0.00015 1.89449 A9 2.03043 -0.00016 0.00042 -0.00052 -0.00010 2.03033 A10 1.85136 -0.00002 0.00006 0.00001 0.00007 1.85142 A11 1.89657 -0.00002 -0.00039 0.00012 -0.00027 1.89630 A12 1.88274 0.00010 -0.00001 0.00023 0.00023 1.88297 A13 2.01204 0.00001 0.00037 -0.00018 0.00020 2.01224 A14 2.18289 0.00001 0.00001 0.00004 0.00006 2.18295 A15 2.08786 -0.00002 -0.00043 0.00012 -0.00031 2.08755 A16 1.98903 0.00013 0.00034 0.00000 0.00034 1.98937 A17 2.21888 -0.00007 0.00039 -0.00031 0.00008 2.21896 A18 2.07516 -0.00006 -0.00072 0.00030 -0.00041 2.07474 A19 2.11238 0.00003 0.00007 0.00000 0.00007 2.11244 A20 2.14088 -0.00003 0.00030 -0.00036 -0.00006 2.14083 A21 2.02976 0.00000 -0.00036 0.00037 0.00001 2.02977 A22 2.12582 0.00001 0.00001 0.00000 0.00001 2.12584 A23 2.12789 -0.00001 0.00006 -0.00022 -0.00016 2.12772 A24 2.02948 0.00000 -0.00007 0.00022 0.00015 2.02963 D1 1.16576 0.00001 -0.00503 -0.00065 -0.00568 1.16008 D2 -0.84216 -0.00002 -0.00505 -0.00077 -0.00581 -0.84797 D3 -2.96823 -0.00006 -0.00538 -0.00079 -0.00616 -2.97439 D4 -3.08675 0.00003 -0.00507 -0.00062 -0.00570 -3.09245 D5 1.18852 0.00000 -0.00509 -0.00074 -0.00583 1.18269 D6 -0.93755 -0.00005 -0.00542 -0.00076 -0.00618 -0.94373 D7 -0.91694 -0.00008 -0.00545 -0.00084 -0.00630 -0.92324 D8 -2.92485 -0.00011 -0.00547 -0.00096 -0.00643 -2.93128 D9 1.23226 -0.00016 -0.00580 -0.00098 -0.00678 1.22548 D10 -1.33120 0.00002 0.00266 0.00104 0.00370 -1.32751 D11 1.78007 -0.00002 0.00121 0.00039 0.00160 1.78167 D12 2.91148 0.00002 0.00299 0.00094 0.00393 2.91542 D13 -0.26043 -0.00002 0.00155 0.00029 0.00184 -0.25859 D14 0.74370 0.00009 0.00318 0.00119 0.00437 0.74807 D15 -2.42822 0.00005 0.00174 0.00054 0.00228 -2.42594 D16 -3.13531 0.00000 -0.00419 0.00072 -0.00347 -3.13878 D17 0.02277 -0.00004 -0.00563 0.00158 -0.00405 0.01871 D18 -0.98417 -0.00003 -0.00441 0.00057 -0.00383 -0.98800 D19 2.17391 -0.00007 -0.00585 0.00144 -0.00442 2.16950 D20 1.01569 -0.00001 -0.00454 0.00077 -0.00377 1.01192 D21 -2.10941 -0.00005 -0.00599 0.00163 -0.00436 -2.11377 D22 -3.11175 0.00008 0.00214 0.00014 0.00228 -3.10948 D23 0.02885 0.00009 0.00219 0.00056 0.00275 0.03161 D24 -0.00170 0.00004 0.00066 -0.00054 0.00011 -0.00159 D25 3.13890 0.00005 0.00071 -0.00012 0.00059 3.13949 D26 3.12531 -0.00004 -0.00022 -0.00092 -0.00114 3.12417 D27 -0.03663 0.00001 0.00067 -0.00078 -0.00011 -0.03674 D28 0.00093 -0.00009 -0.00174 -0.00002 -0.00176 -0.00083 D29 3.12217 -0.00004 -0.00084 0.00012 -0.00073 3.12145 Item Value Threshold Converged? Maximum Force 0.000734 0.000450 NO RMS Force 0.000111 0.000300 YES Maximum Displacement 0.017436 0.001800 NO RMS Displacement 0.005817 0.001200 NO Predicted change in Energy=-3.031846D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.660216 0.290798 0.109989 2 1 0 -2.045432 -0.593970 0.259671 3 1 0 -3.693094 -0.037813 0.091046 4 6 0 -2.420771 1.227206 1.312870 5 1 0 -1.393075 1.583165 1.282764 6 1 0 -2.511433 0.645678 2.227355 7 6 0 -2.279630 0.909891 -1.215860 8 1 0 -1.351734 1.456275 -1.219016 9 6 0 -3.343151 2.421055 1.427988 10 1 0 -3.141005 3.050087 2.278706 11 6 0 -4.337948 2.736631 0.626449 12 1 0 -4.943215 3.604117 0.810445 13 1 0 -4.580916 2.164983 -0.245757 14 6 0 -2.970178 0.794537 -2.330474 15 1 0 -2.635528 1.233083 -3.251062 16 1 0 -3.899761 0.255978 -2.369872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087740 0.000000 3 H 1.084058 1.747150 0.000000 4 C 1.543086 2.137004 2.170698 0.000000 5 H 2.156677 2.492429 3.055789 1.088012 0.000000 6 H 2.152049 2.371848 2.535211 1.087510 1.738350 7 C 1.511951 2.119820 2.145699 2.552466 2.735397 8 H 2.199254 2.621305 3.070917 2.757854 2.505337 9 C 2.596444 3.484166 2.820622 1.513048 2.127426 10 H 3.542339 4.307659 3.824367 2.185056 2.489783 11 C 3.010584 4.059933 2.898280 2.534780 3.230094 12 H 4.084215 5.130734 3.917141 3.502123 4.112277 13 H 2.707067 3.780999 2.398744 2.823999 3.582906 14 C 2.511114 3.080902 2.660672 3.709853 4.020532 15 H 3.490727 4.001448 3.728714 4.568986 4.714003 16 H 2.772616 3.327979 2.486995 4.085742 4.624570 6 7 8 9 10 6 H 0.000000 7 C 3.461108 0.000000 8 H 3.725513 1.076818 0.000000 9 C 2.117240 3.225621 3.450098 0.000000 10 H 2.485997 4.187409 4.239787 1.077156 0.000000 11 C 3.204862 3.311760 3.736647 1.315932 2.064191 12 H 4.083327 4.296447 4.650879 2.083555 2.389707 13 H 3.564734 2.795044 3.446319 2.097394 3.038037 14 C 4.583275 1.316256 2.071859 4.112264 5.134319 15 H 5.511216 2.091212 2.413950 4.879091 5.842547 16 H 4.818072 2.093841 3.042635 4.406940 5.476498 11 12 13 14 15 11 C 0.000000 12 H 1.073655 0.000000 13 H 1.070774 1.821519 0.000000 14 C 3.792877 4.653170 2.969620 0.000000 15 H 4.493771 5.238613 3.699301 1.073217 0.000000 16 H 3.914535 4.734264 2.936007 1.075045 1.824696 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 -0.455493 -0.930542 0.504948 2 1 0 -0.851107 -1.928428 0.680703 3 1 0 -0.399557 -0.435335 1.467664 4 6 0 0.957476 -1.093788 -0.093371 5 1 0 0.872227 -1.546610 -1.078996 6 1 0 1.511754 -1.802957 0.516983 7 6 0 -1.412051 -0.199022 -0.409312 8 1 0 -1.367632 -0.486004 -1.446233 9 6 0 1.786590 0.166484 -0.209979 10 1 0 2.764084 0.009766 -0.634489 11 6 0 1.442025 1.381258 0.160531 12 1 0 2.117915 2.207553 0.045877 13 1 0 0.480152 1.608797 0.572336 14 6 0 -2.285792 0.705964 -0.021876 15 1 0 -2.961026 1.172630 -0.713307 16 1 0 -2.363343 1.018466 1.003819 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6989622 2.3993547 1.8690471 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 220.9319362589 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) = -231.689160128 A.U. after 9 cycles Convg = 0.5133D-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 -0.000008494 -0.000037782 -0.000014004 2 1 -0.000000875 -0.000005609 -0.000004264 3 1 0.000013271 -0.000003705 0.000004310 4 6 0.000034366 0.000014315 -0.000028154 5 1 0.000004765 -0.000009270 -0.000006457 6 1 -0.000008382 -0.000003384 -0.000001280 7 6 0.000061515 0.000004008 0.000068489 8 1 0.000007046 0.000007951 0.000002619 9 6 -0.000136126 0.000016441 -0.000029865 10 1 -0.000016128 0.000020628 -0.000011693 11 6 0.000087011 0.000004806 0.000052059 12 1 0.000010302 0.000004462 0.000006903 13 1 0.000001723 0.000000289 0.000032156 14 6 -0.000059852 -0.000004004 -0.000068007 15 1 0.000010992 -0.000001634 -0.000004817 16 1 -0.000001133 -0.000007512 0.000002004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000136126 RMS 0.000033366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000128076 RMS 0.000028220 Search for a local minimum. Step number 22 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 8 11 13 14 12 15 17 18 16 19 20 21 22 DE= -2.93D-06 DEPred=-3.03D-06 R= 9.65D-01 SS= 1.41D+00 RLast= 2.26D-02 DXNew= 8.9191D-02 6.7819D-02 Trust test= 9.65D-01 RLast= 2.26D-02 DXMaxT set to 6.78D-02 ITU= 1 -1 1 0 -1 -1 1 0 -1 -1 0 1 0 0 -1 -1 0 1 1 0 ITU= 1 0 Eigenvalues --- 0.00188 0.00239 0.00619 0.02162 0.02441 Eigenvalues --- 0.03151 0.03502 0.03934 0.04529 0.04927 Eigenvalues --- 0.05200 0.05265 0.05368 0.09436 0.09860 Eigenvalues --- 0.12936 0.13320 0.14165 0.14911 0.15805 Eigenvalues --- 0.16028 0.16146 0.17116 0.20722 0.22042 Eigenvalues --- 0.22952 0.26300 0.27644 0.28857 0.31469 Eigenvalues --- 0.36730 0.36989 0.37028 0.37201 0.37216 Eigenvalues --- 0.37227 0.37239 0.37289 0.37302 0.37769 Eigenvalues --- 0.70406 0.73895 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 RFO step: Lambda=-9.86559181D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.53331 0.16158 0.28796 0.01714 Iteration 1 RMS(Cart)= 0.00059828 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05553 0.00000 0.00001 0.00000 0.00001 2.05554 R2 2.04857 -0.00001 -0.00001 -0.00003 -0.00005 2.04852 R3 2.91601 0.00004 0.00001 0.00009 0.00010 2.91611 R4 2.85717 0.00000 0.00005 -0.00004 0.00001 2.85718 R5 2.05605 0.00000 0.00000 0.00000 0.00000 2.05605 R6 2.05510 0.00000 -0.00001 0.00002 0.00000 2.05510 R7 2.85925 0.00007 0.00019 0.00002 0.00021 2.85946 R8 2.03489 0.00001 0.00000 0.00002 0.00003 2.03492 R9 2.48736 0.00009 0.00010 0.00004 0.00015 2.48751 R10 2.03553 0.00000 0.00000 0.00000 0.00000 2.03553 R11 2.48675 -0.00013 -0.00006 -0.00013 -0.00019 2.48656 R12 2.02891 0.00000 0.00003 -0.00002 0.00001 2.02892 R13 2.02347 -0.00003 -0.00002 -0.00002 -0.00005 2.02342 R14 2.02809 0.00001 0.00005 -0.00003 0.00002 2.02811 R15 2.03154 0.00000 -0.00001 0.00002 0.00001 2.03155 A1 1.86957 0.00000 -0.00003 0.00002 -0.00001 1.86956 A2 1.87406 0.00000 -0.00002 0.00003 0.00000 1.87406 A3 1.88753 -0.00001 -0.00006 0.00002 -0.00003 1.88749 A4 1.92348 0.00000 0.00006 -0.00002 0.00004 1.92353 A5 1.92691 0.00001 0.00003 0.00001 0.00004 1.92695 A6 1.97799 0.00000 0.00001 -0.00005 -0.00004 1.97795 A7 1.90026 -0.00004 -0.00005 -0.00006 -0.00011 1.90015 A8 1.89449 -0.00003 -0.00004 -0.00006 -0.00010 1.89439 A9 2.03033 0.00010 0.00023 0.00004 0.00027 2.03061 A10 1.85142 0.00002 0.00000 0.00004 0.00003 1.85146 A11 1.89630 -0.00002 -0.00005 0.00005 -0.00001 1.89629 A12 1.88297 -0.00004 -0.00011 0.00000 -0.00011 1.88286 A13 2.01224 0.00000 0.00009 -0.00004 0.00005 2.01229 A14 2.18295 -0.00001 -0.00003 -0.00008 -0.00011 2.18284 A15 2.08755 0.00001 -0.00006 0.00011 0.00006 2.08761 A16 1.98937 0.00000 0.00001 0.00006 0.00007 1.98945 A17 2.21896 0.00005 0.00014 0.00001 0.00015 2.21911 A18 2.07474 -0.00005 -0.00014 -0.00007 -0.00021 2.07453 A19 2.11244 -0.00001 0.00001 -0.00006 -0.00005 2.11239 A20 2.14083 0.00000 0.00018 -0.00019 -0.00002 2.14081 A21 2.02977 0.00001 -0.00018 0.00025 0.00007 2.02984 A22 2.12584 -0.00001 -0.00001 -0.00006 -0.00007 2.12577 A23 2.12772 0.00000 0.00012 -0.00011 0.00001 2.12773 A24 2.02963 0.00001 -0.00011 0.00017 0.00006 2.02969 D1 1.16008 -0.00001 0.00030 -0.00022 0.00009 1.16016 D2 -0.84797 0.00001 0.00035 -0.00019 0.00016 -0.84781 D3 -2.97439 0.00001 0.00037 -0.00018 0.00019 -2.97420 D4 -3.09245 -0.00001 0.00029 -0.00019 0.00010 -3.09235 D5 1.18269 0.00000 0.00034 -0.00017 0.00017 1.18286 D6 -0.94373 0.00000 0.00035 -0.00015 0.00020 -0.94353 D7 -0.92324 0.00000 0.00038 -0.00023 0.00015 -0.92308 D8 -2.93128 0.00002 0.00043 -0.00021 0.00022 -2.93106 D9 1.22548 0.00002 0.00044 -0.00019 0.00026 1.22574 D10 -1.32751 0.00000 -0.00050 -0.00006 -0.00056 -1.32806 D11 1.78167 0.00000 -0.00027 -0.00025 -0.00052 1.78115 D12 2.91542 0.00000 -0.00044 -0.00010 -0.00054 2.91487 D13 -0.25859 0.00000 -0.00022 -0.00029 -0.00051 -0.25910 D14 0.74807 -0.00001 -0.00056 -0.00004 -0.00060 0.74747 D15 -2.42594 -0.00001 -0.00033 -0.00023 -0.00056 -2.42650 D16 -3.13878 0.00001 -0.00028 0.00046 0.00017 -3.13861 D17 0.01871 0.00000 -0.00075 0.00041 -0.00035 0.01837 D18 -0.98800 0.00001 -0.00022 0.00044 0.00022 -0.98778 D19 2.16950 0.00000 -0.00069 0.00039 -0.00030 2.16920 D20 1.01192 0.00000 -0.00031 0.00051 0.00020 1.01212 D21 -2.11377 -0.00001 -0.00078 0.00046 -0.00032 -2.11409 D22 -3.10948 0.00001 0.00008 0.00006 0.00015 -3.10933 D23 0.03161 0.00000 -0.00022 0.00020 -0.00001 0.03160 D24 -0.00159 0.00001 0.00032 -0.00014 0.00018 -0.00141 D25 3.13949 -0.00001 0.00002 0.00000 0.00002 3.13952 D26 3.12417 0.00001 0.00042 -0.00001 0.00040 3.12457 D27 -0.03674 0.00002 0.00045 0.00022 0.00067 -0.03607 D28 -0.00083 0.00000 -0.00008 -0.00006 -0.00014 -0.00097 D29 3.12145 0.00001 -0.00005 0.00018 0.00013 3.12157 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.001980 0.001800 NO RMS Displacement 0.000598 0.001200 YES Predicted change in Energy=-1.054467D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.660285 0.290769 0.109791 2 1 0 -2.045469 -0.593980 0.259495 3 1 0 -3.693119 -0.037892 0.090771 4 6 0 -2.420908 1.227225 1.312717 5 1 0 -1.393231 1.583232 1.282494 6 1 0 -2.511438 0.645572 2.227138 7 6 0 -2.279576 0.909891 -1.216015 8 1 0 -1.351958 1.456774 -1.218988 9 6 0 -3.343375 2.421106 1.428292 10 1 0 -3.141006 3.050119 2.278974 11 6 0 -4.338103 2.737130 0.627011 12 1 0 -4.943042 3.604788 0.811304 13 1 0 -4.581499 2.165594 -0.245119 14 6 0 -2.969849 0.793983 -2.330835 15 1 0 -2.635081 1.232459 -3.251427 16 1 0 -3.899148 0.254931 -2.370363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087746 0.000000 3 H 1.084032 1.747127 0.000000 4 C 1.543140 2.137058 2.170758 0.000000 5 H 2.156645 2.492428 3.055770 1.088014 0.000000 6 H 2.152023 2.371759 2.535263 1.087512 1.738375 7 C 1.511957 2.119803 2.145713 2.552481 2.735241 8 H 2.199304 2.621538 3.070916 2.757693 2.505016 9 C 2.596805 3.484450 2.820984 1.513161 2.127522 10 H 3.542663 4.307894 3.824770 2.185209 2.489868 11 C 3.011191 4.060484 2.899017 2.534885 3.230078 12 H 4.084829 5.131284 3.917983 3.502197 4.112160 13 H 2.707766 3.781711 2.399457 2.824101 3.582987 14 C 2.511117 3.080702 2.660697 3.710054 4.020545 15 H 3.490731 4.001262 3.728742 4.569169 4.713987 16 H 2.772585 3.327601 2.487041 4.086028 4.624648 6 7 8 9 10 6 H 0.000000 7 C 3.461059 0.000000 8 H 3.725349 1.076832 0.000000 9 C 2.117261 3.226112 3.450184 0.000000 10 H 2.486139 4.187790 4.239714 1.077158 0.000000 11 C 3.204953 3.312564 3.736854 1.315829 2.063972 12 H 4.083411 4.297271 4.651014 2.083438 2.389361 13 H 3.564783 2.796119 3.446851 2.097270 3.037836 14 C 4.583371 1.316333 2.071972 4.113160 5.135151 15 H 5.511298 2.091252 2.414028 4.879993 5.843388 16 H 4.818232 2.093921 3.042741 4.408059 5.477608 11 12 13 14 15 11 C 0.000000 12 H 1.073660 0.000000 13 H 1.070750 1.821543 0.000000 14 C 3.794310 4.654799 2.971354 0.000000 15 H 4.495175 5.240268 3.700969 1.073229 0.000000 16 H 3.916407 4.736482 2.938180 1.075052 1.824747 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 -0.455923 -0.930343 0.504905 2 1 0 -0.851787 -1.928154 0.680563 3 1 0 -0.399963 -0.435232 1.467640 4 6 0 0.957083 -1.093881 -0.093385 5 1 0 0.871647 -1.546525 -1.079076 6 1 0 1.511026 -1.803367 0.516910 7 6 0 -1.412250 -0.198593 -0.409421 8 1 0 -1.367455 -0.485132 -1.446462 9 6 0 1.786967 0.166039 -0.209787 10 1 0 2.764336 0.008942 -0.634451 11 6 0 1.443136 1.380981 0.160485 12 1 0 2.119513 2.206850 0.045588 13 1 0 0.481527 1.609068 0.572541 14 6 0 -2.286236 0.706190 -0.021801 15 1 0 -2.961397 1.172963 -0.713249 16 1 0 -2.364108 1.018232 1.004017 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6998249 2.3982736 1.8684890 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 220.9184434906 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) = -231.689160200 A.U. after 8 cycles Convg = 0.2111D-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 0.000001643 0.000010103 -0.000002207 2 1 -0.000001190 0.000002258 0.000005317 3 1 -0.000004760 -0.000004554 0.000001278 4 6 -0.000002882 0.000009512 0.000005839 5 1 -0.000002635 -0.000000734 0.000002319 6 1 0.000001587 -0.000000908 0.000001111 7 6 -0.000014578 -0.000003541 -0.000010604 8 1 -0.000002601 -0.000003612 -0.000002746 9 6 0.000018757 -0.000011320 0.000002828 10 1 0.000005101 -0.000004023 0.000002537 11 6 -0.000016122 0.000005820 -0.000010038 12 1 0.000002757 -0.000004276 -0.000000243 13 1 0.000000581 -0.000002441 -0.000003370 14 6 0.000010405 0.000010020 0.000003749 15 1 -0.000001304 -0.000001319 0.000001212 16 1 0.000005240 -0.000000983 0.000003017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018757 RMS 0.000006365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000020197 RMS 0.000005217 Search for a local minimum. Step number 23 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 8 11 13 14 12 15 17 18 16 19 20 21 22 23 DE= -7.22D-08 DEPred=-1.05D-07 R= 6.85D-01 Trust test= 6.85D-01 RLast= 1.89D-03 DXMaxT set to 6.78D-02 ITU= 0 1 -1 1 0 -1 -1 1 0 -1 -1 0 1 0 0 -1 -1 0 1 1 ITU= 0 1 0 Eigenvalues --- 0.00189 0.00241 0.00623 0.02257 0.02453 Eigenvalues --- 0.03152 0.03532 0.04013 0.04520 0.04942 Eigenvalues --- 0.05213 0.05244 0.05345 0.09417 0.09863 Eigenvalues --- 0.12943 0.13663 0.14006 0.15066 0.16021 Eigenvalues --- 0.16059 0.16228 0.17063 0.21276 0.22027 Eigenvalues --- 0.23230 0.26329 0.27658 0.28898 0.36122 Eigenvalues --- 0.36804 0.37019 0.37147 0.37204 0.37224 Eigenvalues --- 0.37229 0.37236 0.37289 0.37379 0.40980 Eigenvalues --- 0.73855 0.74639 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-3.04894805D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.85677 0.13323 0.00600 0.00221 0.00180 Iteration 1 RMS(Cart)= 0.00005577 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05554 0.00000 0.00000 0.00000 0.00000 2.05554 R2 2.04852 0.00001 0.00001 0.00001 0.00002 2.04854 R3 2.91611 0.00000 -0.00002 0.00001 -0.00001 2.91611 R4 2.85718 0.00000 0.00000 0.00001 0.00001 2.85720 R5 2.05605 0.00000 0.00000 -0.00001 -0.00001 2.05604 R6 2.05510 0.00000 0.00000 0.00000 0.00000 2.05510 R7 2.85946 -0.00002 -0.00003 -0.00003 -0.00006 2.85940 R8 2.03492 0.00000 0.00000 0.00000 -0.00001 2.03491 R9 2.48751 -0.00001 -0.00002 0.00000 -0.00002 2.48749 R10 2.03553 0.00000 0.00000 0.00000 0.00000 2.03553 R11 2.48656 0.00002 0.00003 0.00000 0.00002 2.48658 R12 2.02892 -0.00001 0.00000 -0.00001 -0.00001 2.02891 R13 2.02342 0.00000 0.00001 0.00000 0.00001 2.02343 R14 2.02811 0.00000 0.00000 0.00000 -0.00001 2.02810 R15 2.03155 0.00000 0.00000 -0.00001 -0.00001 2.03155 A1 1.86956 0.00000 0.00000 -0.00002 -0.00002 1.86953 A2 1.87406 -0.00001 0.00000 -0.00005 -0.00005 1.87401 A3 1.88749 0.00000 0.00000 0.00001 0.00002 1.88751 A4 1.92353 0.00000 -0.00001 0.00002 0.00001 1.92354 A5 1.92695 0.00000 0.00000 0.00003 0.00003 1.92698 A6 1.97795 0.00000 0.00001 0.00001 0.00001 1.97797 A7 1.90015 0.00001 0.00002 0.00000 0.00002 1.90017 A8 1.89439 0.00000 0.00001 -0.00001 0.00000 1.89439 A9 2.03061 -0.00001 -0.00004 0.00001 -0.00003 2.03057 A10 1.85146 0.00000 -0.00001 -0.00001 -0.00002 1.85144 A11 1.89629 0.00000 0.00000 0.00001 0.00001 1.89630 A12 1.88286 0.00001 0.00001 0.00001 0.00002 1.88288 A13 2.01229 0.00000 -0.00001 -0.00001 -0.00002 2.01227 A14 2.18284 0.00001 0.00001 0.00003 0.00005 2.18289 A15 2.08761 -0.00001 -0.00001 -0.00002 -0.00003 2.08758 A16 1.98945 0.00000 -0.00001 -0.00002 -0.00003 1.98942 A17 2.21911 -0.00001 -0.00002 0.00001 -0.00001 2.21910 A18 2.07453 0.00001 0.00003 0.00001 0.00004 2.07457 A19 2.11239 0.00000 0.00001 -0.00001 0.00000 2.11239 A20 2.14081 0.00000 0.00001 -0.00001 0.00000 2.14081 A21 2.02984 0.00000 -0.00001 0.00002 0.00001 2.02984 A22 2.12577 0.00000 0.00001 0.00001 0.00002 2.12579 A23 2.12773 -0.00001 0.00000 -0.00003 -0.00003 2.12770 A24 2.02969 0.00000 -0.00001 0.00002 0.00000 2.02969 D1 1.16016 0.00000 0.00002 -0.00009 -0.00006 1.16010 D2 -0.84781 0.00000 0.00001 -0.00007 -0.00006 -0.84787 D3 -2.97420 0.00000 0.00001 -0.00007 -0.00006 -2.97426 D4 -3.09235 0.00000 0.00002 -0.00013 -0.00012 -3.09246 D5 1.18286 0.00000 0.00001 -0.00011 -0.00011 1.18275 D6 -0.94353 0.00000 0.00001 -0.00012 -0.00011 -0.94364 D7 -0.92308 0.00000 0.00001 -0.00007 -0.00006 -0.92314 D8 -2.93106 0.00000 0.00000 -0.00005 -0.00005 -2.93111 D9 1.22574 0.00000 0.00000 -0.00006 -0.00005 1.22569 D10 -1.32806 0.00000 0.00005 -0.00003 0.00002 -1.32804 D11 1.78115 0.00000 0.00004 -0.00004 0.00000 1.78115 D12 2.91487 0.00000 0.00005 -0.00003 0.00002 2.91490 D13 -0.25910 0.00000 0.00004 -0.00004 0.00001 -0.25909 D14 0.74747 0.00000 0.00006 -0.00008 -0.00003 0.74744 D15 -2.42650 0.00000 0.00005 -0.00009 -0.00004 -2.42654 D16 -3.13861 0.00000 0.00000 0.00001 0.00002 -3.13859 D17 0.01837 0.00000 0.00006 -0.00002 0.00004 0.01841 D18 -0.98778 0.00000 0.00000 0.00003 0.00003 -0.98775 D19 2.16920 0.00000 0.00006 -0.00001 0.00005 2.16925 D20 1.01212 0.00000 0.00000 0.00002 0.00002 1.01214 D21 -2.11409 0.00000 0.00006 -0.00002 0.00004 -2.11405 D22 -3.10933 0.00000 0.00000 0.00000 0.00000 -3.10932 D23 0.03160 0.00000 -0.00001 -0.00004 -0.00005 0.03155 D24 -0.00141 0.00000 -0.00001 0.00000 -0.00001 -0.00142 D25 3.13952 0.00000 -0.00001 -0.00005 -0.00007 3.13945 D26 3.12457 0.00000 -0.00005 0.00003 -0.00002 3.12455 D27 -0.03607 0.00000 -0.00007 0.00004 -0.00003 -0.03610 D28 -0.00097 0.00000 0.00001 -0.00001 0.00000 -0.00097 D29 3.12157 0.00000 -0.00001 0.00000 -0.00001 3.12156 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000148 0.001800 YES RMS Displacement 0.000056 0.001200 YES Predicted change in Energy=-2.979707D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0877 -DE/DX = 0.0 ! ! R2 R(1,3) 1.084 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5431 -DE/DX = 0.0 ! ! R4 R(1,7) 1.512 -DE/DX = 0.0 ! ! R5 R(4,5) 1.088 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0875 -DE/DX = 0.0 ! ! R7 R(4,9) 1.5132 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0768 -DE/DX = 0.0 ! ! R9 R(7,14) 1.3163 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0772 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3158 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0737 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0707 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0732 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0751 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.1178 -DE/DX = 0.0 ! ! A2 A(2,1,4) 107.3757 -DE/DX = 0.0 ! ! A3 A(2,1,7) 108.1453 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.21 -DE/DX = 0.0 ! ! A5 A(3,1,7) 110.4059 -DE/DX = 0.0 ! ! A6 A(4,1,7) 113.3284 -DE/DX = 0.0 ! ! A7 A(1,4,5) 108.8707 -DE/DX = 0.0 ! ! A8 A(1,4,6) 108.5405 -DE/DX = 0.0 ! ! A9 A(1,4,9) 116.3451 -DE/DX = 0.0 ! ! A10 A(5,4,6) 106.0808 -DE/DX = 0.0 ! ! A11 A(5,4,9) 108.6494 -DE/DX = 0.0 ! ! A12 A(6,4,9) 107.8798 -DE/DX = 0.0 ! ! A13 A(1,7,8) 115.2957 -DE/DX = 0.0 ! ! A14 A(1,7,14) 125.0677 -DE/DX = 0.0 ! ! A15 A(8,7,14) 119.611 -DE/DX = 0.0 ! ! A16 A(4,9,10) 113.987 -DE/DX = 0.0 ! ! A17 A(4,9,11) 127.1457 -DE/DX = 0.0 ! ! A18 A(10,9,11) 118.8617 -DE/DX = 0.0 ! ! A19 A(9,11,12) 121.0312 -DE/DX = 0.0 ! ! A20 A(9,11,13) 122.6594 -DE/DX = 0.0 ! ! A21 A(12,11,13) 116.3011 -DE/DX = 0.0 ! ! A22 A(7,14,15) 121.7974 -DE/DX = 0.0 ! ! A23 A(7,14,16) 121.91 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2926 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 66.4725 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -48.576 -DE/DX = 0.0 ! ! D3 D(2,1,4,9) -170.4089 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -177.1786 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 67.7729 -DE/DX = 0.0 ! ! D6 D(3,1,4,9) -54.06 -DE/DX = 0.0 ! ! D7 D(7,1,4,5) -52.8888 -DE/DX = 0.0 ! ! D8 D(7,1,4,6) -167.9374 -DE/DX = 0.0 ! ! D9 D(7,1,4,9) 70.2297 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) -76.0924 -DE/DX = 0.0 ! ! D11 D(2,1,7,14) 102.0525 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) 167.01 -DE/DX = 0.0 ! ! D13 D(3,1,7,14) -14.8451 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) 42.8268 -DE/DX = 0.0 ! ! D15 D(4,1,7,14) -139.0283 -DE/DX = 0.0 ! ! D16 D(1,4,9,10) -179.829 -DE/DX = 0.0 ! ! D17 D(1,4,9,11) 1.0525 -DE/DX = 0.0 ! ! D18 D(5,4,9,10) -56.5954 -DE/DX = 0.0 ! ! D19 D(5,4,9,11) 124.2861 -DE/DX = 0.0 ! ! D20 D(6,4,9,10) 57.9904 -DE/DX = 0.0 ! ! D21 D(6,4,9,11) -121.1282 -DE/DX = 0.0 ! ! D22 D(1,7,14,15) -178.1514 -DE/DX = 0.0 ! ! D23 D(1,7,14,16) 1.8103 -DE/DX = 0.0 ! ! D24 D(8,7,14,15) -0.0807 -DE/DX = 0.0 ! ! D25 D(8,7,14,16) 179.8811 -DE/DX = 0.0 ! ! D26 D(4,9,11,12) 179.0247 -DE/DX = 0.0 ! ! D27 D(4,9,11,13) -2.0667 -DE/DX = 0.0 ! ! D28 D(10,9,11,12) -0.0557 -DE/DX = 0.0 ! ! D29 D(10,9,11,13) 178.8529 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.660285 0.290769 0.109791 2 1 0 -2.045469 -0.593980 0.259495 3 1 0 -3.693119 -0.037892 0.090771 4 6 0 -2.420908 1.227225 1.312717 5 1 0 -1.393231 1.583232 1.282494 6 1 0 -2.511438 0.645572 2.227138 7 6 0 -2.279576 0.909891 -1.216015 8 1 0 -1.351958 1.456774 -1.218988 9 6 0 -3.343375 2.421106 1.428292 10 1 0 -3.141006 3.050119 2.278974 11 6 0 -4.338103 2.737130 0.627011 12 1 0 -4.943042 3.604788 0.811304 13 1 0 -4.581499 2.165594 -0.245119 14 6 0 -2.969849 0.793983 -2.330835 15 1 0 -2.635081 1.232459 -3.251427 16 1 0 -3.899148 0.254931 -2.370363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087746 0.000000 3 H 1.084032 1.747127 0.000000 4 C 1.543140 2.137058 2.170758 0.000000 5 H 2.156645 2.492428 3.055770 1.088014 0.000000 6 H 2.152023 2.371759 2.535263 1.087512 1.738375 7 C 1.511957 2.119803 2.145713 2.552481 2.735241 8 H 2.199304 2.621538 3.070916 2.757693 2.505016 9 C 2.596805 3.484450 2.820984 1.513161 2.127522 10 H 3.542663 4.307894 3.824770 2.185209 2.489868 11 C 3.011191 4.060484 2.899017 2.534885 3.230078 12 H 4.084829 5.131284 3.917983 3.502197 4.112160 13 H 2.707766 3.781711 2.399457 2.824101 3.582987 14 C 2.511117 3.080702 2.660697 3.710054 4.020545 15 H 3.490731 4.001262 3.728742 4.569169 4.713987 16 H 2.772585 3.327601 2.487041 4.086028 4.624648 6 7 8 9 10 6 H 0.000000 7 C 3.461059 0.000000 8 H 3.725349 1.076832 0.000000 9 C 2.117261 3.226112 3.450184 0.000000 10 H 2.486139 4.187790 4.239714 1.077158 0.000000 11 C 3.204953 3.312564 3.736854 1.315829 2.063972 12 H 4.083411 4.297271 4.651014 2.083438 2.389361 13 H 3.564783 2.796119 3.446851 2.097270 3.037836 14 C 4.583371 1.316333 2.071972 4.113160 5.135151 15 H 5.511298 2.091252 2.414028 4.879993 5.843388 16 H 4.818232 2.093921 3.042741 4.408059 5.477608 11 12 13 14 15 11 C 0.000000 12 H 1.073660 0.000000 13 H 1.070750 1.821543 0.000000 14 C 3.794310 4.654799 2.971354 0.000000 15 H 4.495175 5.240268 3.700969 1.073229 0.000000 16 H 3.916407 4.736482 2.938180 1.075052 1.824747 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 -0.455923 -0.930343 0.504905 2 1 0 -0.851787 -1.928154 0.680563 3 1 0 -0.399963 -0.435232 1.467640 4 6 0 0.957083 -1.093881 -0.093385 5 1 0 0.871647 -1.546525 -1.079076 6 1 0 1.511026 -1.803367 0.516910 7 6 0 -1.412250 -0.198593 -0.409421 8 1 0 -1.367455 -0.485132 -1.446462 9 6 0 1.786967 0.166039 -0.209787 10 1 0 2.764336 0.008942 -0.634451 11 6 0 1.443136 1.380981 0.160485 12 1 0 2.119513 2.206850 0.045588 13 1 0 0.481527 1.609068 0.572541 14 6 0 -2.286236 0.706190 -0.021801 15 1 0 -2.961397 1.172963 -0.713249 16 1 0 -2.364108 1.018232 1.004017 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6998249 2.3982736 1.8684890 ********************************************************************** 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 -- -11.17271 -11.17042 -11.16953 -11.16832 -11.15539 Alpha occ. eigenvalues -- -11.15113 -1.09934 -1.04625 -0.97694 -0.87550 Alpha occ. eigenvalues -- -0.76396 -0.73577 -0.65623 -0.63294 -0.61760 Alpha occ. eigenvalues -- -0.57448 -0.55081 -0.54386 -0.48577 -0.47725 Alpha occ. eigenvalues -- -0.46970 -0.36523 -0.35145 Alpha virt. eigenvalues -- 0.18784 0.19986 0.27426 0.29063 0.30542 Alpha virt. eigenvalues -- 0.32662 0.34767 0.35551 0.36304 0.37387 Alpha virt. eigenvalues -- 0.39140 0.39762 0.42512 0.50952 0.52382 Alpha virt. eigenvalues -- 0.59567 0.61771 0.87420 0.88868 0.92700 Alpha virt. eigenvalues -- 0.96031 0.97486 1.02560 1.02892 1.05967 Alpha virt. eigenvalues -- 1.08891 1.09457 1.11624 1.12303 1.14122 Alpha virt. eigenvalues -- 1.20392 1.23740 1.29959 1.34394 1.34919 Alpha virt. eigenvalues -- 1.37244 1.37801 1.39578 1.41214 1.43920 Alpha virt. eigenvalues -- 1.45567 1.48265 1.57860 1.63412 1.67194 Alpha virt. eigenvalues -- 1.73034 1.77555 2.02163 2.05142 2.26909 Alpha virt. eigenvalues -- 2.57190 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.445801 0.388919 0.390944 0.254142 -0.043156 -0.040386 2 H 0.388919 0.501113 -0.023216 -0.046783 -0.000898 -0.002449 3 H 0.390944 -0.023216 0.491469 -0.039265 0.003138 -0.001614 4 C 0.254142 -0.046783 -0.039265 5.439332 0.382863 0.388650 5 H -0.043156 -0.000898 0.003138 0.382863 0.519208 -0.029125 6 H -0.040386 -0.002449 -0.001614 0.388650 -0.029125 0.507677 7 C 0.264603 -0.050419 -0.049048 -0.084695 -0.002435 0.003671 8 H -0.040461 0.000518 0.002112 -0.000977 0.002456 -0.000016 9 C -0.071116 0.003429 -0.001168 0.263900 -0.049250 -0.050227 10 H 0.002197 -0.000030 0.000004 -0.042543 -0.000600 -0.000553 11 C -0.002008 -0.000061 0.001617 -0.069255 0.001095 0.000786 12 H -0.000003 0.000000 -0.000025 0.002569 -0.000053 -0.000055 13 H -0.001657 0.000124 0.000411 -0.003630 0.000062 0.000054 14 C -0.079102 -0.000594 0.001948 0.001827 0.000102 -0.000045 15 H 0.002574 -0.000071 0.000043 -0.000067 0.000000 0.000000 16 H -0.001588 0.000127 0.002021 0.000025 0.000003 0.000000 7 8 9 10 11 12 1 C 0.264603 -0.040461 -0.071116 0.002197 -0.002008 -0.000003 2 H -0.050419 0.000518 0.003429 -0.000030 -0.000061 0.000000 3 H -0.049048 0.002112 -0.001168 0.000004 0.001617 -0.000025 4 C -0.084695 -0.000977 0.263900 -0.042543 -0.069255 0.002569 5 H -0.002435 0.002456 -0.049250 -0.000600 0.001095 -0.000053 6 H 0.003671 -0.000016 -0.050227 -0.000553 0.000786 -0.000055 7 C 5.271403 0.398271 0.004361 -0.000058 -0.003294 0.000031 8 H 0.398271 0.456232 0.000289 -0.000009 -0.000007 0.000000 9 C 0.004361 0.000289 5.253978 0.404303 0.547553 -0.052785 10 H -0.000058 -0.000009 0.404303 0.466377 -0.045013 -0.002799 11 C -0.003294 -0.000007 0.547553 -0.045013 5.207964 0.396977 12 H 0.000031 0.000000 -0.052785 -0.002799 0.396977 0.469750 13 H 0.001551 0.000087 -0.048624 0.002184 0.394867 -0.021076 14 C 0.546562 -0.039810 0.000093 0.000000 -0.001601 0.000015 15 H -0.050907 -0.002192 0.000000 0.000000 0.000009 0.000000 16 H -0.055818 0.002296 -0.000004 0.000000 -0.000025 0.000000 13 14 15 16 1 C -0.001657 -0.079102 0.002574 -0.001588 2 H 0.000124 -0.000594 -0.000071 0.000127 3 H 0.000411 0.001948 0.000043 0.002021 4 C -0.003630 0.001827 -0.000067 0.000025 5 H 0.000062 0.000102 0.000000 0.000003 6 H 0.000054 -0.000045 0.000000 0.000000 7 C 0.001551 0.546562 -0.050907 -0.055818 8 H 0.000087 -0.039810 -0.002192 0.002296 9 C -0.048624 0.000093 0.000000 -0.000004 10 H 0.002184 0.000000 0.000000 0.000000 11 C 0.394867 -0.001601 0.000009 -0.000025 12 H -0.021076 0.000015 0.000000 0.000000 13 H 0.450783 0.002509 0.000011 0.000275 14 C 0.002509 5.197729 0.396760 0.400339 15 H 0.000011 0.396760 0.465358 -0.021719 16 H 0.000275 0.400339 -0.021719 0.472046 Mulliken atomic charges: 1 1 C -0.469702 2 H 0.230290 3 H 0.220627 4 C -0.446094 5 H 0.216589 6 H 0.223631 7 C -0.193777 8 H 0.221210 9 C -0.204730 10 H 0.216544 11 C -0.429602 12 H 0.207457 13 H 0.222068 14 C -0.426731 15 H 0.210199 16 H 0.202021 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.018785 4 C -0.005873 7 C 0.027433 9 C 0.011813 11 C -0.000077 14 C -0.014511 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 702.2989 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1280 Y= -0.5197 Z= -0.0291 Tot= 0.5360 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.0986 YY= -37.8971 ZZ= -38.9861 XY= -1.4896 XZ= -0.7027 YZ= 0.9620 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4380 YY= 0.7635 ZZ= -0.3255 XY= -1.4896 XZ= -0.7027 YZ= 0.9620 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.2964 YYY= 0.1514 ZZZ= -0.6331 XYY= 1.6965 XXY= 5.1659 XXZ= -4.5765 XZZ= -4.3007 YZZ= -1.6714 YYZ= 1.5571 XYZ= -0.5758 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -611.4841 YYYY= -260.9207 ZZZZ= -88.6430 XXXY= -16.2451 XXXZ= -5.1117 YYYX= 5.9769 YYYZ= 0.4069 ZZZX= -0.1249 ZZZY= 3.3087 XXYY= -137.9813 XXZZ= -116.5563 YYZZ= -60.3667 XXYZ= -2.5637 YYXZ= 0.1673 ZZXY= -5.1091 N-N= 2.209184434906D+02 E-N=-9.800659096611D+02 KE= 2.312718082712D+02 1|1|UNPC-CHWS-LAP18|FOpt|RHF|3-21G|C6H10|DM108|09-Dec-2010|0||# opt hf /3-21g geom=connectivity||Title Card Required||0,1|C,-2.6602845019,0.2 907687948,0.109791028|H,-2.0454691098,-0.5939804131,0.2594949416|H,-3. 6931186063,-0.0378915486,0.0907707388|C,-2.4209076667,1.2272246215,1.3 127166432|H,-1.3932312549,1.5832324569,1.2824937782|H,-2.5114380468,0. 6455724322,2.2271384658|C,-2.2795763123,0.9098909225,-1.2160153838|H,- 1.3519579514,1.4567744411,-1.2189875933|C,-3.3433747747,2.4211058838,1 .4282923526|H,-3.1410060157,3.0501187277,2.2789736802|C,-4.3381025604, 2.737129573,0.6270113818|H,-4.9430420809,3.6047877827,0.8113038104|H,- 4.5814993207,2.1655943916,-0.245118826|C,-2.9698487772,0.7939828816,-2 .3308347187|H,-2.635081103,1.2324587188,-3.2514269832|H,-3.8991478973, 0.2549305334,-2.3703627456||Version=IA32W-G09RevB.01|State=1-A|HF=-231 .6891602|RMSD=2.111e-009|RMSF=6.365e-006|Dipole=0.1322804,-0.0906809,0 .1369334|Quadrupole=0.3157894,-0.8151789,0.4993895,0.2630002,1.2951181 ,-0.0337758|PG=C01 [X(C6H10)]||@ MEMORIES ARE LIKE AN ENGLISH GRAMMER LESSON - PRESENT TENSE, AND PAST PERFECT. Job cpu time: 0 days 0 hours 4 minutes 29.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 09 14:33:51 2010.